##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
2,3-Dihydro-1<i>H</i>-pyrrolizin-1-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C7 H7 N O'
_chemical_formula_sum     'C7 H7 N O'
_chemical_formula_iupac     'C7 H7 N O'
_chemical_formula_weight     121.14
_chemical_melting_point     327.0(10)
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y+1/2, z+1/2'
_cell_length_a     11.3010(10)
_cell_length_b     7.1730(7)
_cell_length_c     14.3760(16)
_cell_angle_alpha     90.00
_cell_angle_beta     90.989(5)
_cell_angle_gamma     90.00
_cell_volume     1165.2(2)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     3403
_cell_measurement_theta_min     1.80
_cell_measurement_theta_max     28.10
_cell_measurement_temperature     113(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.12
_exptl_crystal_size_mid     0.06
_exptl_crystal_size_min     0.04
_exptl_crystal_density_diffrn     1.381
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     512
_exptl_absorpt_coefficient_mu     0.094
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrystalClear-SM Expert; Rigaku, 2009)'
_exptl_absorpt_correction_T_min     0.9888
_exptl_absorpt_correction_T_max     0.9962
_exptl_special_details
;
Single crystals suitable for X-ray crystallography were grown by slow cooling of
a hot saturated solution of Petroleum Ether.
;
_diffrn_ambient_temperature     113(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     multilayer
_diffrn_measurement_device_type     'Rigaku Saturn724 CCD camera'
_diffrn_measurement_method     \w
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10183
_diffrn_reflns_av_R_equivalents     0.0506
_diffrn_reflns_av_sigmaI/netI     0.0424
_diffrn_reflns_theta_min     1.80
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted RSHELXS-97
-factor <i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^,
conventional <i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i>
set to zero for negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^
> \s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt)
<i>etc</i>. and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     2284
_reflns_number_gt     2003
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0691
_refine_ls_R_factor_gt     0.0568
_refine_ls_wR_factor_gt     0.1124
_refine_ls_wR_factor_ref     0.1180
_refine_ls_goodness_of_fit_ref     1.163
_refine_ls_restrained_S_all     1.163
_refine_ls_number_reflns     2284
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.3505P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.185
_refine_diff_density_min     -0.296
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrystalClear-SM Expert (Rigaku, 2009)'
_computing_cell_refinement     'CrystalClear-SM Expert (Rigaku, 2009)'
_computing_data_reduction     'CrystalClear-SM Expert (Rigaku, 2009)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     'publCIF (Westrip, 2010)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.84120(12) 0.0832(2) 0.57308(9) 0.0293(4) Uani d . 1 . .
    O O2 0.49964(11) 0.0828(2) 0.17318(10) 0.0329(4) Uani d . 1 . .
    N N1 0.72173(13) 0.1521(2) 0.35032(11) 0.0181(4) Uani d . 1 . .
    N N2 0.20229(13) 0.1557(2) 0.11650(11) 0.0190(4) Uani d . 1 . .
    C C1 0.78107(17) 0.0987(3) 0.50200(13) 0.0214(4) Uani d . 1 . .
    C C2 0.64640(16) 0.0776(3) 0.49734(13) 0.0229(5) Uani d . 1 . .
    H H2A 0.6086 0.1646 0.5413 0.027 Uiso calc R 1 . .
    H H2B 0.6233 -0.0513 0.5136 0.027 Uiso calc R 1 . .
    C C3 0.60795(16) 0.1231(3) 0.39650(13) 0.0222(4) Uani d . 1 . .
    H H3A 0.5634 0.0183 0.3680 0.027 Uiso calc R 1 . .
    H H3B 0.5586 0.2371 0.3938 0.027 Uiso calc R 1 . .
    C C4 0.81910(16) 0.1386(3) 0.40853(13) 0.0186(4) Uani d . 1 . .
    C C5 0.91883(17) 0.1737(3) 0.35603(13) 0.0226(4) Uani d . 1 . .
    H H5 0.9988 0.1728 0.3775 0.027 Uiso calc R 1 . .
    C C6 0.87834(16) 0.2109(3) 0.26502(13) 0.0218(4) Uani d . 1 . .
    H H6 0.9265 0.2405 0.2136 0.026 Uiso calc R 1 . .
    C C7 0.75535(16) 0.1968(3) 0.26317(13) 0.0209(4) Uani d . 1 . .
    H H7 0.7046 0.2152 0.2106 0.025 Uiso calc R 1 . .
    C C8 0.39292(16) 0.1181(3) 0.16955(14) 0.0219(4) Uani d . 1 . .
    C C9 0.32016(16) 0.1840(3) 0.25181(13) 0.0223(4) Uani d . 1 . .
    H H9A 0.3490 0.3065 0.2743 0.027 Uiso calc R 1 . .
    H H9B 0.3260 0.0934 0.3036 0.027 Uiso calc R 1 . .
    C C10 0.19132(16) 0.1993(3) 0.21584(13) 0.0208(4) Uani d . 1 . .
    H H10A 0.1395 0.1084 0.2472 0.025 Uiso calc R 1 . .
    H H10B 0.1596 0.3265 0.2250 0.025 Uiso calc R 1 . .
    C C11 0.31432(15) 0.1065(3) 0.09001(13) 0.0186(4) Uani d . 1 . .
    C C12 0.30999(17) 0.0643(3) -0.00456(14) 0.0223(4) Uani d . 1 . .
    H H12 0.3741 0.0258 -0.0419 0.027 Uiso calc R 1 . .
    C C13 0.19207(17) 0.0901(3) -0.03344(14) 0.0239(5) Uani d . 1 . .
    H H13 0.1615 0.0721 -0.0948 0.029 Uiso calc R 1 . .
    C C14 0.12721(17) 0.1468(3) 0.04322(14) 0.0238(5) Uani d . 1 . .
    H H14 0.0450 0.1741 0.0435 0.029 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1 0.0349(8) 0.0343(9) 0.0185(8) 0.0044(6) -0.0039(6) -0.0005(6)
    O2 0.0195(7) 0.0467(10) 0.0324(9) 0.0055(6) -0.0011(6) -0.0079(7)
    N1 0.0169(7) 0.0209(8) 0.0165(8) 0.0002(6) 0.0003(6) -0.0004(7)
    N2 0.0187(8) 0.0195(9) 0.0188(9) 0.0013(6) 0.0020(7) -0.0012(7)
    C1 0.0263(10) 0.0175(10) 0.0203(11) 0.0021(8) -0.0006(8) -0.0020(8)
    C2 0.0280(10) 0.0213(10) 0.0196(10) -0.0017(8) 0.0044(8) 0.0000(8)
    C3 0.0179(9) 0.0247(10) 0.0241(11) -0.0019(8) 0.0032(8) 0.0006(8)
    C4 0.0198(9) 0.0198(10) 0.0160(10) 0.0012(7) -0.0031(8) -0.0022(8)
    C5 0.0189(9) 0.0254(10) 0.0233(11) -0.0002(8) -0.0016(8) -0.0033(9)
    C6 0.0224(10) 0.0237(10) 0.0193(10) -0.0013(8) 0.0032(8) -0.0003(8)
    C7 0.0238(10) 0.0227(10) 0.0161(10) 0.0015(8) -0.0015(8) 0.0016(8)
    C8 0.0207(9) 0.0200(10) 0.0249(11) -0.0004(8) 0.0007(8) 0.0004(8)
    C9 0.0230(10) 0.0251(10) 0.0187(10) -0.0004(8) 0.0007(8) -0.0008(8)
    C10 0.0222(10) 0.0228(10) 0.0177(10) 0.0015(8) 0.0043(8) -0.0020(8)
    C11 0.0190(9) 0.0183(10) 0.0184(10) 0.0016(7) 0.0030(8) 0.0000(8)
    C12 0.0267(10) 0.0199(10) 0.0204(10) 0.0004(8) 0.0039(8) -0.0003(8)
    C13 0.0307(11) 0.0233(11) 0.0176(10) 0.0011(8) -0.0024(8) 0.0005(8)
    C14 0.0222(10) 0.0244(11) 0.0246(11) 0.0008(8) -0.0044(8) 0.0001(9)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 C1 . 1.222(2) ?
    O2 C8 . 1.232(2) ?
    N1 C7 . 1.354(2) ?
    N1 C4 . 1.374(2) ?
    N1 C3 . 1.472(2) ?
    N2 C14 . 1.343(2) ?
    N2 C11 . 1.374(2) ?
    N2 C10 . 1.469(2) ?
    C1 C4 . 1.446(3) ?
    C1 C2 . 1.530(3) ?
    C2 C3 . 1.541(3) ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C4 C5 . 1.390(3) ?
    C5 C6 . 1.404(3) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.393(2) ?
    C6 H6 . 0.9500 ?
    C7 H7 . 0.9500 ?
    C8 C11 . 1.438(3) ?
    C8 C9 . 1.527(3) ?
    C9 C10 . 1.541(3) ?
    C9 H9A . 0.9900 ?
    C9 H9B . 0.9900 ?
    C10 H10A . 0.9900 ?
    C10 H10B . 0.9900 ?
    C11 C12 . 1.393(3) ?
    C12 C13 . 1.401(3) ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.395(3) ?
    C13 H13 . 0.9500 ?
    C14 H14 . 0.9500 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C7 N1 C4 . . 110.21(16) ?
    C7 N1 C3 . . 135.39(16) ?
    C4 N1 C3 . . 114.33(15) ?
    C14 N2 C11 . . 110.07(16) ?
    C14 N2 C10 . . 135.23(16) ?
    C11 N2 C10 . . 114.68(15) ?
    O1 C1 C4 . . 128.66(18) ?
    O1 C1 C2 . . 124.46(18) ?
    C4 C1 C2 . . 106.88(16) ?
    C1 C2 C3 . . 106.52(15) ?
    C1 C2 H2A . . 110.4 ?
    C3 C2 H2A . . 110.4 ?
    C1 C2 H2B . . 110.4 ?
    C3 C2 H2B . . 110.4 ?
    H2A C2 H2B . . 108.6 ?
    N1 C3 C2 . . 102.70(14) ?
    N1 C3 H3A . . 111.2 ?
    C2 C3 H3A . . 111.2 ?
    N1 C3 H3B . . 111.2 ?
    C2 C3 H3B . . 111.2 ?
    H3A C3 H3B . . 109.1 ?
    N1 C4 C5 . . 107.75(16) ?
    N1 C4 C1 . . 109.38(16) ?
    C5 C4 C1 . . 142.83(17) ?
    C4 C5 C6 . . 106.62(16) ?
    C4 C5 H5 . . 126.7 ?
    C6 C5 H5 . . 126.7 ?
    C7 C6 C5 . . 108.24(17) ?
    C7 C6 H6 . . 125.9 ?
    C5 C6 H6 . . 125.9 ?
    N1 C7 C6 . . 107.17(17) ?
    N1 C7 H7 . . 126.4 ?
    C6 C7 H7 . . 126.4 ?
    O2 C8 C11 . . 127.76(18) ?
    O2 C8 C9 . . 124.78(18) ?
    C11 C8 C9 . . 107.47(15) ?
    C8 C9 C10 . . 106.29(15) ?
    C8 C9 H9A . . 110.5 ?
    C10 C9 H9A . . 110.5 ?
    C8 C9 H9B . . 110.5 ?
    C10 C9 H9B . . 110.5 ?
    H9A C9 H9B . . 108.7 ?
    N2 C10 C9 . . 102.47(14) ?
    N2 C10 H10A . . 111.3 ?
    C9 C10 H10A . . 111.3 ?
    N2 C10 H10B . . 111.3 ?
    C9 C10 H10B . . 111.3 ?
    H10A C10 H10B . . 109.2 ?
    N2 C11 C12 . . 108.01(16) ?
    N2 C11 C8 . . 108.92(16) ?
    C12 C11 C8 . . 143.08(18) ?
    C11 C12 C13 . . 106.13(17) ?
    C11 C12 H12 . . 126.9 ?
    C13 C12 H12 . . 126.9 ?
    C14 C13 C12 . . 108.33(17) ?
    C14 C13 H13 . . 125.8 ?
    C12 C13 H13 . . 125.8 ?
    N2 C14 C13 . . 107.47(17) ?
    N2 C14 H14 . . 126.3 ?
    C13 C14 H14 . . 126.3 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 C1 C2 C3 . . . . 175.74(18) ?
    C4 C1 C2 C3 . . . . -4.4(2) ?
    C7 N1 C3 C2 . . . . -179.46(19) ?
    C4 N1 C3 C2 . . . . -2.6(2) ?
    C1 C2 C3 N1 . . . . 4.14(19) ?
    C7 N1 C4 C5 . . . . -0.8(2) ?
    C3 N1 C4 C5 . . . . -178.45(15) ?
    C7 N1 C4 C1 . . . . 177.53(15) ?
    C3 N1 C4 C1 . . . . -0.1(2) ?
    O1 C1 C4 N1 . . . . -177.28(18) ?
    C2 C1 C4 N1 . . . . 2.8(2) ?
    O1 C1 C4 C5 . . . . 0.1(4) ?
    C2 C1 C4 C5 . . . . -179.7(2) ?
    N1 C4 C5 C6 . . . . 0.7(2) ?
    C1 C4 C5 C6 . . . . -176.7(2) ?
    C4 C5 C6 C7 . . . . -0.4(2) ?
    C4 N1 C7 C6 . . . . 0.6(2) ?
    C3 N1 C7 C6 . . . . 177.51(19) ?
    C5 C6 C7 N1 . . . . -0.1(2) ?
    O2 C8 C9 C10 . . . . -176.94(19) ?
    C11 C8 C9 C10 . . . . 3.2(2) ?
    C14 N2 C10 C9 . . . . -178.40(19) ?
    C11 N2 C10 C9 . . . . 3.8(2) ?
    C8 C9 C10 N2 . . . . -4.05(19) ?
    C14 N2 C11 C12 . . . . 0.0(2) ?
    C10 N2 C11 C12 . . . . 178.29(15) ?
    C14 N2 C11 C8 . . . . 179.72(15) ?
    C10 N2 C11 C8 . . . . -2.0(2) ?
    O2 C8 C11 N2 . . . . 179.24(19) ?
    C9 C8 C11 N2 . . . . -0.9(2) ?
    O2 C8 C11 C12 . . . . -1.2(4) ?
    C9 C8 C11 C12 . . . . 178.7(2) ?
    N2 C11 C12 C13 . . . . 0.1(2) ?
    C8 C11 C12 C13 . . . . -179.6(2) ?
    C11 C12 C13 C14 . . . . -0.1(2) ?
    C11 N2 C14 C13 . . . . 0.0(2) ?
    C10 N2 C14 C13 . . . . -177.84(19) ?
    C12 C13 C14 N2 . . . . 0.0(2) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C6 H6 O1 4_554 0.95 2.55 3.151(2) 121
    C7 H7 O2 . 0.95 2.55 3.250(2) 130
    C12 H12 O2 3_655 0.95 2.51 3.435(2) 165
_iucr_refine_instructions_details
;
TITL  _m100419b2
CELL  0.71075 11.30100 7.17300 14.37600 90.000 90.989 90.000
ZERR  8 0.00100 0.00070 0.00160 0.000 0.005 0.000
LATT 1
SYMM    -X, .50+Y, .50-Z
SFAC C  H  N  O
UNIT 56 56 8 8
OMIT  -3.00  52.00
L.S. 5
ACTA
BOND $H
FMAP 2
PLAN 5
WPDB -2
HTAB
CONF
SIZE 0.120 0.060 0.040
WGHT  0.043000  0.349700
FVAR  1.800820
TEMP -160.1
O1     4   0.841200  0.083248  0.573078 11.000000  0.034910  0.034250 =
           0.018500 -0.000510 -0.003930  0.004390
O2     4   0.499637  0.082836  0.173176 11.000000  0.019490  0.046730 =
           0.032390 -0.007870 -0.001060  0.005500
N1     3   0.721732  0.152052  0.350323 11.000000  0.016920  0.020880 =
           0.016510 -0.000360  0.000260  0.000170
N2     3   0.202292  0.155689  0.116496 11.000000  0.018690  0.019450 =
           0.018840 -0.001160  0.002040  0.001280
C1     1   0.781067  0.098747  0.501998 11.000000  0.026330  0.017510 =
           0.020310 -0.002030 -0.000640  0.002120
C2     1   0.646399  0.077567  0.497336 11.000000  0.028010  0.021270 =
           0.019570  0.000010  0.004400 -0.001740
AFIX 23
H2A    2   0.608632  0.164556  0.541291 11.000000 -1.200000
H2B    2   0.623266 -0.051340  0.513600 11.000000 -1.200000
AFIX 0
C3     1   0.607948  0.123148  0.396504 11.000000  0.017870  0.024670 =
           0.024080  0.000590  0.003190 -0.001870
AFIX 23
H3A    2   0.563382  0.018350  0.367950 11.000000 -1.200000
H3B    2   0.558565  0.237079  0.393770 11.000000 -1.200000
AFIX 0
C4     1   0.819102  0.138612  0.408526 11.000000  0.019810  0.019790 =
           0.015960 -0.002190 -0.003100  0.001230
C5     1   0.918827  0.173731  0.356033 11.000000  0.018910  0.025430 =
           0.023320 -0.003350 -0.001570 -0.000170
AFIX 43
H5     2   0.998784  0.172788  0.377543 11.000000 -1.200000
AFIX 0
C6     1   0.878342  0.210868  0.265022 11.000000  0.022380  0.023720 =
           0.019250 -0.000280  0.003240 -0.001350
AFIX 43
H6     2   0.926511  0.240471  0.213566 11.000000 -1.200000
AFIX 0
C7     1   0.755350  0.196823  0.263172 11.000000  0.023760  0.022650 =
           0.016150  0.001610 -0.001460  0.001540
AFIX 43
H7     2   0.704586  0.215213  0.210612 11.000000 -1.200000
AFIX 0
C8     1   0.392918  0.118053  0.169552 11.000000  0.020740  0.020020 =
           0.024870  0.000370  0.000670 -0.000360
C9     1   0.320158  0.183963  0.251812 11.000000  0.022970  0.025120 =
           0.018690 -0.000800  0.000680 -0.000440
AFIX 23
H9A    2   0.348952  0.306547  0.274319 11.000000 -1.200000
H9B    2   0.325994  0.093352  0.303634 11.000000 -1.200000
AFIX 0
C10    1   0.191321  0.199286  0.215836 11.000000  0.022160  0.022820 =
           0.017710 -0.002030  0.004310  0.001470
AFIX 23
H10A   2   0.139537  0.108364  0.247191 11.000000 -1.200000
H10B   2   0.159638  0.326509  0.225034 11.000000 -1.200000
AFIX 0
C11    1   0.314324  0.106479  0.090014 11.000000  0.018990  0.018330 =
           0.018430  0.000050  0.003040  0.001560
C12    1   0.309994  0.064323 -0.004556 11.000000  0.026730  0.019890 =
           0.020370 -0.000310  0.003900  0.000400
AFIX 43
H12    2   0.374056  0.025839 -0.041933 11.000000 -1.200000
AFIX 0
C13    1   0.192066  0.090135 -0.033442 11.000000  0.030700  0.023290 =
           0.017630  0.000470 -0.002420  0.001110
AFIX 43
H13    2   0.161523  0.072114 -0.094764 11.000000 -1.200000
AFIX 0
C14    1   0.127207  0.146800  0.043217 11.000000  0.022170  0.024430 =
           0.024610  0.000100 -0.004400  0.000790
AFIX 43
H14    2   0.044958  0.174111  0.043535 11.000000 -1.200000
AFIX 0
Q1     1   0.508400 -0.122800  0.185200 11.000000  0.050000      0.19
Q2     1   0.212000 -0.032300  0.121000 11.000000  0.050000      0.17
Q3     1   0.919000  0.178200  0.113800 11.000000  0.050000      0.17
Q4     1   0.515900  0.144100  0.599600 11.000000  0.050000      0.16
Q5     1   0.955000  0.069400  0.106200 11.000000  0.050000      0.16
HKLF 4
END
;
data_global
_journal_date_recd_electronic     2010-05-06
_journal_date_accepted     2010-08-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue     10
_journal_page_first     o2612
_journal_page_last     o2612
_journal_paper_category     QO
_journal_coeditor_code     BQ2209
_publ_contact_author_name     'Ali, Yousaf'
_publ_contact_author_address
;
Pharmaceutical Research Center, PCSIR Laboratories Complex, Karachi-75280,
Pakistan
;
_publ_contact_author_email     'usfle8pcsir@yahoo.com'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
2,3-Dihydro-1<i>H</i>-pyrrolizin-1-one
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Ali, Yousaf' .
;
Pharmaceutical Research Center, PCSIR Laboratories Complex, Karachi 75280,
Pakistan
;
    'Peng, Yu' .
;
Department of Pharmaceutical Engineering
Biotechnology College
Tianjin University of Science and Technology
Tianjin 300457, People's Republic of China
;
    'Hua, Erbing' .
;
Department of Pharmaceutical Engineering
Biotechnology College
Tianjin University of Science and Technology
Tianjin 300457, People's Republic of China
;
    'Anwar, Mohammad Aijaz' .
;
Pharmaceutical Research Center, PCSIR Laboratories Complex, Karachi 75280,
Pakistan
;
    'Kalhoro, Mehboob Ali' .
;
Pharmaceutical Research Center, PCSIR Laboratories Complex, Karachi 75280,
Pakistan
;