##############################################################################
### ###
### 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/ #
# cif/home.html #
# #
# This file may be used for bona fide research purposes within the #
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data_I
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
N-(Fluoren-9-ylmethoxycarbonyl)-L-aspartic acid
4-tert-butyl ester
;
_chemical_name_common ?
_chemical_formula_moiety 'C23 H25 N O6'
_chemical_formula_sum 'C23 H25 N O6'
_chemical_formula_iupac 'C23 H25 N O6'
_chemical_formula_weight 411.44
_chemical_melting_point ?
_symmetry_cell_setting 'orthorhombic'
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall 'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
_cell_length_a 5.7166(4)
_cell_length_b 11.1175(10)
_cell_length_c 32.083(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2039.0(3)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 15181
_cell_measurement_theta_min 1.83
_cell_measurement_theta_max 27.56
_cell_measurement_temperature 90
_exptl_crystal_description 'needle'
_exptl_crystal_colour 'colourless'
_exptl_crystal_size_max 0.11
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.04
_exptl_crystal_density_diffrn 1.340
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 872
_exptl_absorpt_coefficient_mu 0.097
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_process_details ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_exptl_special_details
;
All Friedel pairs were merged, and all f"s of containing atoms were set to zero.
;
_diffrn_ambient_temperature 90
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'fine-focus rotating anode'
_diffrn_radiation_monochromator 'confocal'
_diffrn_measurement_device_type
'Rigaku AFC-8 diffractometer with Saturn70 CCD detector'
_diffrn_measurement_method \w
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number 15110
_diffrn_reflns_av_R_equivalents 0.0774
_diffrn_reflns_av_sigmaI/netI 0.0549
_diffrn_reflns_theta_min 1.94
_diffrn_reflns_theta_max 27.56
_diffrn_reflns_theta_full 27.56
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_l_min -41
_diffrn_reflns_limit_l_max 41
_diffrn_standards_number 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_refine_special_details
;
Refinement of F^2^ against al reflections. The weighted R-factor
wR and goodness of fit S are based on F^2^, conventional
R-factors R are based on F, with F set to zero for
negative F^2^. The threshold expression of F^2^ >
2\s(F^2^) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F^2^ are statistically about twice as large
as those based on F, and R- factors based on all data will be
even larger.
;
_reflns_number_total 2722
_reflns_number_gt 2167
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0785
_refine_ls_R_factor_gt 0.0587
_refine_ls_wR_factor_gt 0.1389
_refine_ls_wR_factor_ref 0.1484
_refine_ls_goodness_of_fit_ref 1.129
_refine_ls_restrained_S_all 1.129
_refine_ls_number_reflns 2722
_refine_ls_number_parameters 286
_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^)+(0.0694P)^2^+0.981P] 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 0.293
_refine_diff_density_min -0.270
_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 0.0000
'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 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0106 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2005)
;
_computing_cell_refinement 'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction 'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution 'SIR2004 (Burla et al., 2005)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material 'SHELXL97 (Sheldrick, 2008)'
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 0.6301(5) 0.4494(2) 0.15286(8) 0.0271(6) Uani d . 1 . .
O O2 0.7666(5) 0.3298(2) 0.10086(7) 0.0237(6) Uani d . 1 . .
O O3 1.1545(5) 0.4557(2) 0.20322(8) 0.0254(6) Uani d . 1 . .
H H3 1.2064 0.5245 0.2089 0.038 Uiso calc R 1 . .
O O4 0.8720(5) 0.5069(2) 0.24884(8) 0.0267(6) Uani d . 1 . .
O O5 0.6813(5) 0.1857(2) 0.28643(7) 0.0230(6) Uani d . 1 . .
O O6 0.3240(5) 0.2717(2) 0.27449(7) 0.0207(6) Uani d . 1 . .
N N1 0.6108(6) 0.3053(3) 0.22971(9) 0.0221(7) Uani d . 1 . .
H H1 0.5004 0.3395 0.2147 0.027 Uiso calc R 1 . .
C C1 0.8504(7) 0.3115(3) 0.21511(11) 0.0203(8) Uani d . 1 . .
H H1A 0.9431 0.2511 0.2313 0.024 Uiso calc R 1 . .
C C2 0.8711(7) 0.2786(3) 0.16889(11) 0.0221(8) Uani d . 1 . .
H H2A 1.0385 0.2787 0.1610 0.027 Uiso calc R 1 . .
H H2B 0.8106 0.1961 0.1648 0.027 Uiso calc R 1 . .
C C3 0.7406(7) 0.3629(3) 0.14049(11) 0.0205(8) Uani d . 1 . .
C C4 0.9549(7) 0.4366(3) 0.22432(11) 0.0215(8) Uani d . 1 . .
C C5 0.6574(8) 0.4001(3) 0.06656(11) 0.0254(9) Uani d . 1 . .
C C6 0.7397(9) 0.3306(4) 0.02814(12) 0.0363(11) Uani d . 1 . .
H H6A 0.6839 0.2474 0.0298 0.054 Uiso calc R 1 . .
H H6B 0.9110 0.3312 0.0270 0.054 Uiso calc R 1 . .
H H6C 0.6768 0.3687 0.0030 0.054 Uiso calc R 1 . .
C C7 0.7598(8) 0.5265(3) 0.06653(13) 0.0309(9) Uani d . 1 . .
H H7A 0.9308 0.5216 0.0676 0.046 Uiso calc R 1 . .
H H7B 0.7024 0.5706 0.0909 0.046 Uiso calc R 1 . .
H H7C 0.7120 0.5685 0.0411 0.046 Uiso calc R 1 . .
C C8 0.3951(8) 0.3978(4) 0.07039(14) 0.0333(10) Uani d . 1 . .
H H8A 0.3481 0.4396 0.0959 0.050 Uiso calc R 1 . .
H H8B 0.3410 0.3142 0.0715 0.050 Uiso calc R 1 . .
H H8C 0.3253 0.4381 0.0462 0.050 Uiso calc R 1 . .
C C9 0.5502(7) 0.2491(3) 0.26529(11) 0.0180(7) Uani d . 1 . .
C C10 0.2379(7) 0.2366(3) 0.31542(10) 0.0206(8) Uani d . 1 . .
H H10A 0.3663 0.2015 0.3322 0.025 Uiso calc R 1 . .
H H10B 0.1125 0.1758 0.3126 0.025 Uiso calc R 1 . .
C C11 0.1424(7) 0.3503(3) 0.33673(11) 0.0199(8) Uani d . 1 . .
H H11 0.0232 0.3901 0.3185 0.024 Uiso calc R 1 . .
C C12 0.0379(7) 0.3219(3) 0.37912(11) 0.0231(8) Uani d . 1 . .
C C13 -0.1547(8) 0.2505(3) 0.38905(11) 0.0243(8) Uani d . 1 . .
H H13 -0.2397 0.2099 0.3679 0.029 Uiso calc R 1 . .
C C14 -0.2195(7) 0.2401(3) 0.43060(12) 0.0263(9) Uani d . 1 . .
H H14 -0.3507 0.1918 0.4378 0.032 Uiso calc R 1 . .
C C15 -0.0960(8) 0.2990(3) 0.46202(12) 0.0284(9) Uani d . 1 . .
H H15 -0.1433 0.2903 0.4902 0.034 Uiso calc R 1 . .
C C16 0.0969(7) 0.3707(3) 0.45224(12) 0.0261(9) Uani d . 1 . .
H H16 0.1830 0.4103 0.4735 0.031 Uiso calc R 1 . .
C C17 0.1598(8) 0.3825(3) 0.41070(11) 0.0227(8) Uani d . 1 . .
C C18 0.3500(7) 0.4533(3) 0.39111(11) 0.0220(8) Uani d . 1 . .
C C19 0.5228(8) 0.5253(3) 0.40880(12) 0.0286(9) Uani d . 1 . .
H H19 0.5306 0.5365 0.4381 0.034 Uiso calc R 1 . .
C C20 0.6843(8) 0.5807(3) 0.38242(13) 0.0302(10) Uani d . 1 . .
H H20 0.8067 0.6279 0.3940 0.036 Uiso calc R 1 . .
C C21 0.6685(8) 0.5678(3) 0.33946(13) 0.0289(9) Uani d . 1 . .
H H21 0.7788 0.6072 0.3220 0.035 Uiso calc R 1 . .
C C22 0.4919(8) 0.4973(3) 0.32146(12) 0.0250(8) Uani d . 1 . .
H H22 0.4792 0.4901 0.2920 0.030 Uiso calc R 1 . .
C C23 0.3357(7) 0.4382(3) 0.34766(11) 0.0230(8) Uani d . 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 0.0316(17) 0.0205(13) 0.0293(14) 0.0069(13) 0.0030(13) 0.0004(10)
O2 0.0291(16) 0.0162(12) 0.0258(13) 0.0015(12) -0.0022(12) 0.0003(10)
O3 0.0280(16) 0.0139(12) 0.0342(14) -0.0014(12) 0.0038(13) 0.0000(10)
O4 0.0299(17) 0.0195(12) 0.0306(13) 0.0004(13) 0.0039(13) -0.0027(11)
O5 0.0225(14) 0.0157(12) 0.0307(13) 0.0032(11) 0.0002(12) 0.0030(10)
O6 0.0205(14) 0.0179(12) 0.0237(12) -0.0001(11) -0.0007(11) 0.0004(9)
N1 0.0208(18) 0.0186(15) 0.0269(15) 0.0018(14) -0.0007(13) 0.0030(12)
C1 0.0191(19) 0.0139(16) 0.0279(18) 0.0013(16) -0.0016(16) 0.0020(13)
C2 0.024(2) 0.0115(16) 0.0305(18) 0.0027(15) 0.0019(17) 0.0004(13)
C3 0.0168(19) 0.0160(17) 0.0286(19) -0.0019(15) 0.0021(16) 0.0032(14)
C4 0.023(2) 0.0199(17) 0.0212(17) 0.0022(16) -0.0020(16) 0.0023(14)
C5 0.029(2) 0.0225(18) 0.0248(18) -0.0006(17) -0.0020(19) 0.0034(14)
C6 0.041(3) 0.037(2) 0.031(2) 0.003(2) -0.001(2) -0.0055(18)
C7 0.031(2) 0.0233(19) 0.039(2) 0.0000(18) -0.003(2) 0.0060(16)
C8 0.024(2) 0.031(2) 0.045(2) -0.0005(18) -0.007(2) 0.0090(19)
C9 0.0171(18) 0.0119(16) 0.0249(17) -0.0016(14) -0.0015(15) -0.0022(13)
C10 0.0212(19) 0.0169(16) 0.0236(17) 0.0028(15) 0.0000(16) 0.0004(13)
C11 0.021(2) 0.0133(16) 0.0260(17) 0.0008(16) 0.0001(17) 0.0016(13)
C12 0.028(2) 0.0135(16) 0.0278(18) 0.0033(16) 0.0004(17) 0.0006(14)
C13 0.025(2) 0.0162(17) 0.0316(19) 0.0022(17) -0.0024(18) -0.0024(14)
C14 0.024(2) 0.0176(17) 0.037(2) 0.0013(16) 0.0061(18) -0.0002(15)
C15 0.038(3) 0.0202(19) 0.0270(19) 0.0022(18) 0.0056(18) 0.0016(14)
C16 0.030(2) 0.0175(18) 0.031(2) 0.0028(17) -0.0008(18) -0.0040(14)
C17 0.024(2) 0.0139(16) 0.0305(19) 0.0019(16) -0.0001(17) -0.0002(13)
C18 0.020(2) 0.0140(16) 0.0317(19) 0.0006(16) 0.0002(17) -0.0017(13)
C19 0.034(3) 0.0188(18) 0.033(2) -0.0009(17) -0.0024(19) -0.0046(15)
C20 0.030(2) 0.0152(18) 0.045(2) -0.0057(17) -0.001(2) -0.0088(15)
C21 0.030(2) 0.0138(17) 0.043(2) -0.0010(17) 0.008(2) -0.0010(15)
C22 0.029(2) 0.0131(16) 0.0326(19) -0.0014(17) 0.0021(18) -0.0015(14)
C23 0.022(2) 0.0122(16) 0.035(2) 0.0020(16) 0.0013(18) 0.0005(13)
_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 C3 . 1.218(4) no
O2 C3 . 1.332(4) no
O2 C5 . 1.487(4) no
O3 C4 . 1.344(5) no
O3 H3 . 0.8400 no
O4 C4 . 1.206(4) no
O5 C9 . 1.232(4) no
O6 C9 . 1.350(5) no
O6 C10 . 1.456(4) no
N1 C9 . 1.346(4) no
N1 C1 . 1.450(5) no
N1 H1 . 0.8800 no
C1 C2 . 1.532(5) no
C1 C4 . 1.542(5) no
C1 H1A . 1.0000 no
C2 C3 . 1.504(5) no
C2 H2A . 0.9900 no
C2 H2B . 0.9900 no
C5 C8 . 1.504(6) no
C5 C7 . 1.522(5) no
C5 C6 . 1.529(5) no
C6 H6A . 0.9800 no
C6 H6B . 0.9800 no
C6 H6C . 0.9800 no
C7 H7A . 0.9800 no
C7 H7B . 0.9800 no
C7 H7C . 0.9800 no
C8 H8A . 0.9800 no
C8 H8B . 0.9800 no
C8 H8C . 0.9800 no
C10 C11 . 1.537(5) no
C10 H10A . 0.9900 no
C10 H10B . 0.9900 no
C11 C23 . 1.516(5) no
C11 C12 . 1.518(5) no
C11 H11 . 1.0000 no
C12 C13 . 1.395(6) no
C12 C17 . 1.402(5) no
C13 C14 . 1.388(5) no
C13 H13 . 0.9500 no
C14 C15 . 1.394(6) no
C14 H14 . 0.9500 no
C15 C16 . 1.397(6) no
C15 H15 . 0.9500 no
C16 C17 . 1.387(5) no
C16 H16 . 0.9500 no
C17 C18 . 1.482(5) no
C18 C19 . 1.392(5) no
C18 C23 . 1.407(5) no
C19 C20 . 1.395(6) no
C19 H19 . 0.9500 no
C20 C21 . 1.389(6) no
C20 H20 . 0.9500 no
C21 C22 . 1.402(6) no
C21 H21 . 0.9500 no
C22 C23 . 1.392(5) no
C22 H22 . 0.9500 no
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
C3 O2 C5 . . 120.9(3) no
C4 O3 H3 . . 109.5 no
C9 O6 C10 . . 118.1(3) no
C9 N1 C1 . . 122.6(3) no
C9 N1 H1 . . 118.7 no
C1 N1 H1 . . 118.7 no
N1 C1 C2 . . 112.0(3) no
N1 C1 C4 . . 110.3(3) no
C2 C1 C4 . . 111.7(3) no
N1 C1 H1A . . 107.5 no
C2 C1 H1A . . 107.5 no
C4 C1 H1A . . 107.5 no
C3 C2 C1 . . 113.6(3) no
C3 C2 H2A . . 108.9 no
C1 C2 H2A . . 108.9 no
C3 C2 H2B . . 108.9 no
C1 C2 H2B . . 108.9 no
H2A C2 H2B . . 107.7 no
O1 C3 O2 . . 126.0(3) no
O1 C3 C2 . . 123.5(3) no
O2 C3 C2 . . 110.5(3) no
O4 C4 O3 . . 124.1(3) no
O4 C4 C1 . . 123.8(4) no
O3 C4 C1 . . 112.0(3) no
O2 C5 C8 . . 110.4(3) no
O2 C5 C7 . . 108.9(3) no
C8 C5 C7 . . 113.5(4) no
O2 C5 C6 . . 101.6(3) no
C8 C5 C6 . . 111.3(4) no
C7 C5 C6 . . 110.3(3) no
C5 C6 H6A . . 109.5 no
C5 C6 H6B . . 109.5 no
H6A C6 H6B . . 109.5 no
C5 C6 H6C . . 109.5 no
H6A C6 H6C . . 109.5 no
H6B C6 H6C . . 109.5 no
C5 C7 H7A . . 109.5 no
C5 C7 H7B . . 109.5 no
H7A C7 H7B . . 109.5 no
C5 C7 H7C . . 109.5 no
H7A C7 H7C . . 109.5 no
H7B C7 H7C . . 109.5 no
C5 C8 H8A . . 109.5 no
C5 C8 H8B . . 109.5 no
H8A C8 H8B . . 109.5 no
C5 C8 H8C . . 109.5 no
H8A C8 H8C . . 109.5 no
H8B C8 H8C . . 109.5 no
O5 C9 N1 . . 125.1(4) no
O5 C9 O6 . . 124.7(3) no
N1 C9 O6 . . 110.2(3) no
O6 C10 C11 . . 107.5(3) no
O6 C10 H10A . . 110.2 no
C11 C10 H10A . . 110.2 no
O6 C10 H10B . . 110.2 no
C11 C10 H10B . . 110.2 no
H10A C10 H10B . . 108.5 no
C23 C11 C12 . . 102.3(3) no
C23 C11 C10 . . 112.0(3) no
C12 C11 C10 . . 111.5(3) no
C23 C11 H11 . . 110.3 no
C12 C11 H11 . . 110.3 no
C10 C11 H11 . . 110.3 no
C13 C12 C17 . . 120.1(3) no
C13 C12 C11 . . 129.3(3) no
C17 C12 C11 . . 110.6(3) no
C14 C13 C12 . . 118.5(4) no
C14 C13 H13 . . 120.7 no
C12 C13 H13 . . 120.7 no
C13 C14 C15 . . 121.3(4) no
C13 C14 H14 . . 119.3 no
C15 C14 H14 . . 119.3 no
C14 C15 C16 . . 120.4(4) no
C14 C15 H15 . . 119.8 no
C16 C15 H15 . . 119.8 no
C17 C16 C15 . . 118.4(4) no
C17 C16 H16 . . 120.8 no
C15 C16 H16 . . 120.8 no
C16 C17 C12 . . 121.3(4) no
C16 C17 C18 . . 130.4(4) no
C12 C17 C18 . . 108.3(3) no
C19 C18 C23 . . 120.9(4) no
C19 C18 C17 . . 130.8(3) no
C23 C18 C17 . . 108.3(3) no
C18 C19 C20 . . 118.4(4) no
C18 C19 H19 . . 120.8 no
C20 C19 H19 . . 120.8 no
C21 C20 C19 . . 120.9(4) no
C21 C20 H20 . . 119.6 no
C19 C20 H20 . . 119.6 no
C20 C21 C22 . . 120.9(4) no
C20 C21 H21 . . 119.6 no
C22 C21 H21 . . 119.6 no
C23 C22 C21 . . 118.5(4) no
C23 C22 H22 . . 120.7 no
C21 C22 H22 . . 120.7 no
C22 C23 C18 . . 120.3(4) no
C22 C23 C11 . . 129.2(3) no
C18 C23 C11 . . 110.4(3) no
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
C9 N1 C1 C2 . . . . 132.6(3) no
C9 N1 C1 C4 . . . . -102.3(4) no
N1 C1 C2 C3 . . . . 62.5(4) no
C4 C1 C2 C3 . . . . -61.9(4) no
C5 O2 C3 O1 . . . . 0.3(6) no
C5 O2 C3 C2 . . . . -179.0(3) no
C1 C2 C3 O1 . . . . 0.5(5) no
C1 C2 C3 O2 . . . . 179.7(3) no
N1 C1 C4 O4 . . . . 17.0(5) no
C2 C1 C4 O4 . . . . 142.3(4) no
N1 C1 C4 O3 . . . . -165.8(3) no
C2 C1 C4 O3 . . . . -40.5(4) no
C3 O2 C5 C8 . . . . -63.1(4) no
C3 O2 C5 C7 . . . . 62.2(5) no
C3 O2 C5 C6 . . . . 178.7(3) no
C1 N1 C9 O5 . . . . -9.2(5) no
C1 N1 C9 O6 . . . . 171.1(3) no
C10 O6 C9 O5 . . . . 10.9(5) no
C10 O6 C9 N1 . . . . -169.3(3) no
C9 O6 C10 C11 . . . . 122.3(3) no
O6 C10 C11 C23 . . . . -68.6(4) no
O6 C10 C11 C12 . . . . 177.4(3) no
C23 C11 C12 C13 . . . . 176.5(4) no
C10 C11 C12 C13 . . . . -63.7(5) no
C23 C11 C12 C17 . . . . -1.7(4) no
C10 C11 C12 C17 . . . . 118.1(4) no
C17 C12 C13 C14 . . . . -0.8(5) no
C11 C12 C13 C14 . . . . -178.8(4) no
C12 C13 C14 C15 . . . . -0.2(6) no
C13 C14 C15 C16 . . . . 0.2(6) no
C14 C15 C16 C17 . . . . 0.7(6) no
C15 C16 C17 C12 . . . . -1.6(6) no
C15 C16 C17 C18 . . . . 178.6(4) no
C13 C12 C17 C16 . . . . 1.7(6) no
C11 C12 C17 C16 . . . . -179.9(4) no
C13 C12 C17 C18 . . . . -178.5(3) no
C11 C12 C17 C18 . . . . -0.1(4) no
C16 C17 C18 C19 . . . . 1.9(7) no
C12 C17 C18 C19 . . . . -177.9(4) no
C16 C17 C18 C23 . . . . -178.1(4) no
C12 C17 C18 C23 . . . . 2.1(4) no
C23 C18 C19 C20 . . . . -1.0(6) no
C17 C18 C19 C20 . . . . 178.9(4) no
C18 C19 C20 C21 . . . . 2.2(6) no
C19 C20 C21 C22 . . . . -1.0(6) no
C20 C21 C22 C23 . . . . -1.5(6) no
C21 C22 C23 C18 . . . . 2.6(6) no
C21 C22 C23 C11 . . . . -175.1(4) no
C19 C18 C23 C22 . . . . -1.4(6) no
C17 C18 C23 C22 . . . . 178.7(3) no
C19 C18 C23 C11 . . . . 176.7(3) no
C17 C18 C23 C11 . . . . -3.2(4) no
C12 C11 C23 C22 . . . . -179.1(4) no
C10 C11 C23 C22 . . . . 61.3(5) no
C12 C11 C23 C18 . . . . 3.0(4) no
C10 C11 C23 C18 . . . . -116.5(3) no
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
O3 H3 O5 3_755 0.84 1.91 2.744(3) 171.7
N1 H1 O3 1_455 0.88 2.39 3.213(4) 155.7
data_global
_journal_date_recd_electronic 2009-09-10
_journal_date_accepted 2009-09-17
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2009
_journal_volume 65
_journal_issue 11
_journal_page_first o2606
_journal_page_last o2607
_journal_paper_category QO
_journal_coeditor_code FJ2243
_publ_contact_author_name 'Kazuhiko Yamada'
_publ_contact_author_address
;
National Institute for Materials Science,
3-13 Sakura, Tsukuba 305-0003, Japan
;
_publ_contact_author_email 'yamada.kazuhiko@nims.go.jp'
_publ_contact_author_fax ?
_publ_contact_author_phone '+81-298-863-5571'
_publ_section_title
;
N-(Fluoren-9-ylmethoxycarbonyl)-L-aspartic acid 4-tert-butyl
ester
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Yamada, Kazuhiko'
;
Present address: Department of Chemistry and Materials Science,
Graduate School of Science and Engineering,
Tokyo Institute of Technology,
Japan.
;
;
National Institute for Materials Science,
3-13 Sakura, Tsukuba 305-0003, Japan
;
'Hashizume, Daisuke' .
;
Advanced Technology Support Division, RIKEN, 2-1 Hirosawa, Wako,
Saitama 351-0198, Japan
;
'Shimizu, Tadashi' .
;
National Institute for Materials Science,
3-13 Sakura, Tsukuba 305-0003, Japan
;