##############################################################################
# #
# 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 Acta Crystallographica 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. #
# #
# Software is freely available for graphical display of the structure(s) #
# in this CIF. For information consult the CIF software page #
# http://www.iucr.org/resources/cif/software. #
# #
# This file may be used for bona fide research purposes within the #
# scientific community so long as proper attribution is given to the journal #
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##############################################################################
data_I
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
1,1-Diethyl-3-(4-methoxybenzoyl)thiourea
;
_chemical_name_common ?
_chemical_formula_moiety 'C13 H18 N2 O2 S'
_chemical_formula_sum 'C13 H18 N2 O2 S'
_chemical_formula_iupac 'C13 H18 N2 O2 S'
_chemical_formula_weight 266.35
_chemical_melting_point_gt 407.15
_chemical_melting_point_lt 408.15
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_space_group_name_Hall '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
_cell_length_a 12.9024(5)
_cell_length_b 10.0095(4)
_cell_length_c 20.8585(11)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 2693.8(2)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 5648
_cell_measurement_theta_min 4.24
_cell_measurement_theta_max 71.13
_cell_measurement_temperature 150
_exptl_crystal_description plate
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.24
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.05
_exptl_crystal_density_diffrn 1.314
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1136
_exptl_absorpt_coefficient_mu 2.110
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_absorpt_correction_T_min 0.810
_exptl_absorpt_correction_T_max 0.900
_exptl_special_details
;
The crystal was placed in the cold stream of an Oxford Cryosystems open-flow
nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1 K.
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_diffrn_ambient_temperature 150
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Oxford Diffraction Gemini'
_diffrn_measurement_device 'Oxford Diffraction Gemini'
_diffrn_measurement_method \w/2\q
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 12046
_diffrn_reflns_av_R_equivalents 0.0302
_diffrn_reflns_av_sigmaI/netI 0.0231
_diffrn_reflns_theta_min 4.24
_diffrn_reflns_theta_max 71.13
_diffrn_reflns_theta_full 71.13
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_limit_l_max 25
_diffrn_standards_number 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_decay_% 0
_refine_special_details
;
Refinement of F^2^ against ALL 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^ >
\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 2548
_reflns_number_gt 2214
_reflns_threshold_expression I>2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0484
_refine_ls_R_factor_gt 0.0416
_refine_ls_wR_factor_gt 0.1165
_refine_ls_wR_factor_ref 0.1323
_refine_ls_goodness_of_fit_ref 1.116
_refine_ls_restrained_S_all 1.116
_refine_ls_number_reflns 2548
_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^)+(0.0835P)^2^+0.6035P] 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 0.427
_refine_diff_density_min -0.324
_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' 0.0181 0.0091
'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' 0.0311 0.0180
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0492 0.0322
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'S' 'S' 0.3331 0.5567
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection 'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_cell_refinement 'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_reduction 'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and 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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.96773(4) 0.08865(5) 0.60731(2) 0.0302(2) Uani d . 1 1 . .
O O1 0.72174(10) 0.27396(13) 0.63046(7) 0.0282(3) Uani d . 1 1 . .
O O2 0.29590(10) 0.00839(15) 0.54492(7) 0.0327(4) Uani d . 1 1 . .
N N1 0.76759(11) 0.05775(15) 0.63691(7) 0.0210(3) Uani d . 1 1 . .
H H1A 0.7495 -0.0246 0.6332 0.025 Uiso calc R 1 1 . .
N N2 0.87609(11) 0.11414(15) 0.72156(7) 0.0215(3) Uani d . 1 1 . .
C C1 0.52575(14) 0.21406(19) 0.58056(9) 0.0242(4) Uani d . 1 1 . .
H H1B 0.5472 0.3028 0.5811 0.029 Uiso calc R 1 1 . .
C C2 0.42448(15) 0.1834(2) 0.56253(9) 0.0271(4) Uani d . 1 1 . .
H H2A 0.3785 0.2510 0.5513 0.033 Uiso calc R 1 1 . .
C C3 0.39293(14) 0.0509(2) 0.56149(8) 0.0246(4) Uani d . 1 1 . .
C C4 0.46228(14) -0.05050(19) 0.57806(9) 0.0236(4) Uani d . 1 1 . .
H H4A 0.4410 -0.1393 0.5771 0.028 Uiso calc R 1 1 . .
C C5 0.56228(14) -0.01898(19) 0.59584(8) 0.0220(4) Uani d . 1 1 . .
H H5A 0.6082 -0.0870 0.6067 0.026 Uiso calc R 1 1 . .
C C6 0.59545(14) 0.11370(18) 0.59775(8) 0.0201(4) Uani d . 1 1 . .
C C7 0.69945(13) 0.15522(17) 0.62164(8) 0.0202(4) Uani d . 1 1 . .
C C8 0.86948(13) 0.08980(16) 0.65915(9) 0.0213(4) Uani d . 1 1 . .
C C9 0.78567(13) 0.11498(19) 0.76513(9) 0.0236(4) Uani d . 1 1 . .
H H9A 0.7265 0.1524 0.7427 0.028 Uiso calc R 1 1 . .
H H9B 0.8007 0.1721 0.8015 0.028 Uiso calc R 1 1 . .
C C10 0.75793(15) -0.0231(2) 0.78918(10) 0.0298(4) Uani d . 1 1 . .
H H10A 0.6989 -0.0174 0.8171 0.045 Uiso calc R 1 1 . .
H H10B 0.8156 -0.0599 0.8123 0.045 Uiso calc R 1 1 . .
H H10C 0.7417 -0.0798 0.7534 0.045 Uiso calc R 1 1 . .
C C11 0.97664(13) 0.14064(18) 0.75210(9) 0.0246(4) Uani d . 1 1 . .
H H11A 1.0310 0.0973 0.7277 0.029 Uiso calc R 1 1 . .
H H11B 0.9768 0.1028 0.7949 0.029 Uiso calc R 1 1 . .
C C12 0.99913(15) 0.28917(19) 0.75623(10) 0.0296(5) Uani d . 1 1 . .
H H12A 1.0650 0.3028 0.7766 0.044 Uiso calc R 1 1 . .
H H12B 0.9459 0.3322 0.7808 0.044 Uiso calc R 1 1 . .
H H12C 1.0008 0.3265 0.7138 0.044 Uiso calc R 1 1 . .
C C13 0.22137(16) 0.1077(3) 0.52797(11) 0.0401(5) Uani d . 1 1 . .
H H13A 0.1567 0.0654 0.5177 0.060 Uiso calc R 1 1 . .
H H13B 0.2457 0.1569 0.4914 0.060 Uiso calc R 1 1 . .
H H13C 0.2116 0.1676 0.5634 0.060 Uiso calc R 1 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
S1 0.0251(3) 0.0307(3) 0.0347(3) -0.00535(18) 0.00843(18) -0.00309(18)
O1 0.0258(7) 0.0211(7) 0.0378(8) -0.0015(5) -0.0037(6) 0.0012(5)
O2 0.0193(7) 0.0438(9) 0.0351(8) -0.0006(6) -0.0042(5) 0.0002(6)
N1 0.0196(7) 0.0170(8) 0.0265(8) -0.0021(5) -0.0025(6) -0.0007(6)
N2 0.0188(7) 0.0181(7) 0.0275(8) -0.0002(5) -0.0016(6) 0.0003(6)
C1 0.0273(10) 0.0215(10) 0.0238(10) 0.0017(7) 0.0004(7) 0.0011(7)
C2 0.0255(9) 0.0315(11) 0.0244(9) 0.0085(8) -0.0015(7) 0.0035(7)
C3 0.0207(9) 0.0348(11) 0.0184(9) 0.0003(7) 0.0004(6) -0.0014(7)
C4 0.0242(9) 0.0227(9) 0.0239(10) -0.0025(7) 0.0016(7) -0.0026(7)
C5 0.0209(9) 0.0240(9) 0.0212(9) 0.0018(7) 0.0021(6) 0.0005(7)
C6 0.0210(9) 0.0206(9) 0.0187(8) 0.0009(7) 0.0016(6) -0.0006(6)
C7 0.0226(9) 0.0184(9) 0.0197(8) -0.0012(7) 0.0022(6) 0.0008(6)
C8 0.0194(9) 0.0149(9) 0.0295(10) 0.0000(6) -0.0012(7) 0.0010(6)
C9 0.0220(9) 0.0222(9) 0.0265(10) 0.0007(7) 0.0001(7) -0.0027(7)
C10 0.0261(10) 0.0314(11) 0.0318(10) -0.0026(8) 0.0028(8) 0.0030(8)
C11 0.0204(9) 0.0211(10) 0.0323(10) 0.0008(7) -0.0066(7) 0.0002(7)
C12 0.0252(9) 0.0268(11) 0.0367(11) -0.0050(7) -0.0082(8) 0.0024(8)
C13 0.0229(10) 0.0591(15) 0.0384(12) 0.0080(9) -0.0058(8) 0.0033(10)
_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
S1 C8 . 1.6663(18) ?
O1 C7 . 1.237(2) ?
O2 C3 . 1.367(2) ?
O2 C13 . 1.428(3) ?
N1 C7 . 1.351(2) ?
N1 C8 . 1.431(2) ?
N1 H1A . 0.8600 ?
N2 C8 . 1.327(2) ?
N2 C11 . 1.470(2) ?
N2 C9 . 1.479(2) ?
C1 C2 . 1.394(3) ?
C1 C6 . 1.395(3) ?
C1 H1B . 0.9300 ?
C2 C3 . 1.387(3) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.397(3) ?
C4 C5 . 1.379(3) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.396(3) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.490(2) ?
C9 C10 . 1.514(3) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.517(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
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 C13 . . 117.56(17) ?
C7 N1 C8 . . 120.83(15) ?
C7 N1 H1A . . 119.6 ?
C8 N1 H1A . . 119.6 ?
C8 N2 C11 . . 121.01(15) ?
C8 N2 C9 . . 123.58(14) ?
C11 N2 C9 . . 115.40(14) ?
C2 C1 C6 . . 121.00(17) ?
C2 C1 H1B . . 119.5 ?
C6 C1 H1B . . 119.5 ?
C3 C2 C1 . . 119.34(17) ?
C3 C2 H2A . . 120.3 ?
C1 C2 H2A . . 120.3 ?
O2 C3 C2 . . 124.80(17) ?
O2 C3 C4 . . 115.01(17) ?
C2 C3 C4 . . 120.19(17) ?
C5 C4 C3 . . 119.97(18) ?
C5 C4 H4A . . 120.0 ?
C3 C4 H4A . . 120.0 ?
C4 C5 C6 . . 120.81(17) ?
C4 C5 H5A . . 119.6 ?
C6 C5 H5A . . 119.6 ?
C1 C6 C5 . . 118.69(17) ?
C1 C6 C7 . . 117.74(16) ?
C5 C6 C7 . . 123.43(16) ?
O1 C7 N1 . . 120.50(16) ?
O1 C7 C6 . . 121.81(16) ?
N1 C7 C6 . . 117.60(15) ?
N2 C8 N1 . . 114.73(15) ?
N2 C8 S1 . . 126.08(14) ?
N1 C8 S1 . . 119.16(13) ?
N2 C9 C10 . . 112.64(15) ?
N2 C9 H9A . . 109.1 ?
C10 C9 H9A . . 109.1 ?
N2 C9 H9B . . 109.1 ?
C10 C9 H9B . . 109.1 ?
H9A C9 H9B . . 107.8 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N2 C11 C12 . . 111.73(14) ?
N2 C11 H11A . . 109.3 ?
C12 C11 H11A . . 109.3 ?
N2 C11 H11B . . 109.3 ?
C12 C11 H11B . . 109.3 ?
H11A C11 H11B . . 107.9 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O2 C13 H13A . . 109.5 ?
O2 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O2 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
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
C6 C1 C2 C3 . . . . -0.2(3) ?
C13 O2 C3 C2 . . . . -0.6(3) ?
C13 O2 C3 C4 . . . . 179.54(17) ?
C1 C2 C3 O2 . . . . 179.78(17) ?
C1 C2 C3 C4 . . . . -0.3(3) ?
O2 C3 C4 C5 . . . . -179.75(16) ?
C2 C3 C4 C5 . . . . 0.3(3) ?
C3 C4 C5 C6 . . . . 0.2(3) ?
C2 C1 C6 C5 . . . . 0.8(3) ?
C2 C1 C6 C7 . . . . -175.01(16) ?
C4 C5 C6 C1 . . . . -0.8(3) ?
C4 C5 C6 C7 . . . . 174.78(16) ?
C8 N1 C7 O1 . . . . -4.6(3) ?
C8 N1 C7 C6 . . . . 178.96(15) ?
C1 C6 C7 O1 . . . . 5.0(3) ?
C5 C6 C7 O1 . . . . -170.57(16) ?
C1 C6 C7 N1 . . . . -178.57(16) ?
C5 C6 C7 N1 . . . . 5.9(2) ?
C11 N2 C8 N1 . . . . 176.34(14) ?
C9 N2 C8 N1 . . . . -2.8(2) ?
C11 N2 C8 S1 . . . . -1.5(2) ?
C9 N2 C8 S1 . . . . 179.41(13) ?
C7 N1 C8 N2 . . . . 84.6(2) ?
C7 N1 C8 S1 . . . . -97.46(17) ?
C8 N2 C9 C10 . . . . 84.7(2) ?
C11 N2 C9 C10 . . . . -94.45(18) ?
C8 N2 C11 C12 . . . . 94.1(2) ?
C9 N2 C11 C12 . . . . -86.69(19) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O1 . . 7_645 0.86 2.05 2.847(2) 154 yes
_iucr_refine_instructions_details
;
TITL A in Pbca
CELL 1.54178 12.9024 10.0095 20.8585 90.000 90.000 90.000
ZERR 8.00 0.0005 0.0004 0.0011 0.000 0.000 0.000
LATT 1
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
SFAC C H N O S
UNIT 104 144 16 16 8
L.S. 34
ACTA
BOND $H
FMAP 2 2 60
PLAN 20
CONF
SIZE 0.24 0.1 0.05
TEMP
WGHT 0.083100 0.614300
FVAR 0.10025
S1 5 0.967732 0.088651 0.607312 11.00000 0.02512 0.03072 =
0.03466 -0.00309 0.00843 -0.00535
O1 4 0.721742 0.273963 0.630456 11.00000 0.02576 0.02107 =
0.03783 0.00125 -0.00368 -0.00150
O2 4 0.295905 0.008392 0.544915 11.00000 0.01930 0.04378 =
0.03514 0.00022 -0.00417 -0.00061
N1 3 0.767586 0.057754 0.636913 11.00000 0.01955 0.01700 =
0.02648 -0.00070 -0.00253 -0.00210
AFIX 43
H1A 2 0.749469 -0.024570 0.633217 11.00000 -1.20000
AFIX 0
N2 3 0.876085 0.114145 0.721559 11.00000 0.01877 0.01810 =
0.02749 0.00028 -0.00160 -0.00017
C1 1 0.525753 0.214055 0.580558 11.00000 0.02736 0.02146 =
0.02377 0.00109 0.00043 0.00172
AFIX 43
H1B 2 0.547180 0.302758 0.581135 11.00000 -1.20000
AFIX 0
C2 1 0.424483 0.183378 0.562525 11.00000 0.02549 0.03152 =
0.02438 0.00354 -0.00151 0.00851
AFIX 43
H2A 2 0.378538 0.251039 0.551301 11.00000 -1.20000
AFIX 0
C3 1 0.392925 0.050937 0.561489 11.00000 0.02071 0.03479 =
0.01837 -0.00143 0.00042 0.00031
C4 1 0.462280 -0.050503 0.578057 11.00000 0.02420 0.02268 =
0.02393 -0.00261 0.00157 -0.00252
AFIX 43
H4A 2 0.441027 -0.139261 0.577098 11.00000 -1.20000
AFIX 0
C5 1 0.562283 -0.018981 0.595839 11.00000 0.02091 0.02400 =
0.02118 0.00048 0.00207 0.00182
AFIX 43
H5A 2 0.608185 -0.086957 0.606687 11.00000 -1.20000
AFIX 0
C6 1 0.595454 0.113698 0.597754 11.00000 0.02100 0.02062 =
0.01868 -0.00064 0.00158 0.00089
C7 1 0.699444 0.155216 0.621643 11.00000 0.02257 0.01842 =
0.01975 0.00076 0.00216 -0.00121
C8 1 0.869476 0.089806 0.659151 11.00000 0.01943 0.01493 =
0.02951 0.00095 -0.00120 0.00002
C9 1 0.785666 0.114984 0.765131 11.00000 0.02202 0.02222 =
0.02654 -0.00269 0.00011 0.00070
AFIX 23
H9A 2 0.726533 0.152428 0.742730 11.00000 -1.20000
H9B 2 0.800681 0.172145 0.801517 11.00000 -1.20000
AFIX 0
C10 1 0.757933 -0.023148 0.789184 11.00000 0.02614 0.03137 =
0.03181 0.00297 0.00282 -0.00261
AFIX 33
H10A 2 0.698927 -0.017369 0.817083 11.00000 -1.50000
H10B 2 0.815606 -0.059909 0.812301 11.00000 -1.50000
H10C 2 0.741679 -0.079768 0.753422 11.00000 -1.50000
AFIX 0
C11 1 0.976645 0.140640 0.752104 11.00000 0.02042 0.02107 =
0.03226 0.00019 -0.00663 0.00075
AFIX 23
H11A 2 1.031034 0.097265 0.727661 11.00000 -1.20000
H11B 2 0.976763 0.102808 0.794918 11.00000 -1.20000
AFIX 0
C12 1 0.999127 0.289172 0.756226 11.00000 0.02523 0.02680 =
0.03669 0.00241 -0.00822 -0.00496
AFIX 33
H12A 2 1.064999 0.302774 0.776607 11.00000 -1.50000
H12B 2 0.945860 0.332227 0.780838 11.00000 -1.50000
H12C 2 1.000747 0.326498 0.713842 11.00000 -1.50000
AFIX 0
C13 1 0.221369 0.107710 0.527971 11.00000 0.02289 0.05907 =
0.03841 0.00331 -0.00582 0.00795
AFIX 33
H13A 2 0.156702 0.065375 0.517703 11.00000 -1.50000
H13B 2 0.245694 0.156884 0.491434 11.00000 -1.50000
H13C 2 0.211588 0.167659 0.563384 11.00000 -1.50000
HKLF 4
REM A in Pbca
REM R1 = 0.0416 for 2214 Fo > 4sig(Fo) and 0.0484 for all 2548 data
REM 163 parameters refined using 0 restraints
END
WGHT 0.0831 0.6143
REM Highest difference peak 0.427, deepest hole -0.324, 1-sigma level 0.063
Q1 1 0.9204 0.0958 0.6353 11.00000 0.05 0.43
Q2 1 0.6402 0.1225 0.6145 11.00000 0.05 0.34
Q3 1 0.4231 0.0032 0.5794 11.00000 0.05 0.30
Q4 1 0.5940 0.0523 0.5849 11.00000 0.05 0.28
Q5 1 0.8327 0.1260 0.7436 11.00000 0.05 0.27
Q6 1 0.5607 0.1547 0.5915 11.00000 0.05 0.27
Q7 1 0.5203 -0.0225 0.5807 11.00000 0.05 0.26
Q8 1 0.9267 0.1332 0.7365 11.00000 0.05 0.26
Q9 1 0.8831 0.0586 0.7012 11.00000 0.05 0.25
Q10 1 1.0188 0.1097 0.6393 11.00000 0.05 0.23
;
data_global
_journal_date_recd_electronic 2011-11-17
_journal_date_accepted 2011-11-18
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2011
_journal_volume 67
_journal_issue 12
_journal_page_first o3414
_journal_page_last o3414
_journal_paper_category QO
_journal_coeditor_code GK2435
_publ_contact_author_name 'Kassim, Mohammad B.'
_publ_contact_author_address
;
School of Chemical Sciences and Food Technology
Universiti Kebangsaan Malaysia
UKM 43600 Bangi Selangor, Malaysia
;
_publ_contact_author_email 'mbkassim@ukm.my'
_publ_contact_author_fax '+603 89215410'
_publ_contact_author_phone '+603 89213980'
_publ_section_title
;
1,1-Diethyl-3-(4-methoxybenzoyl)thiourea
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Al-abbasi, Aisha A.' .
;
School of Chemical Sciences & Food Technology
Faculty of Science & Technology
Universiti Kebangsaan Malaysia
43600 Bangi, Selangor
Malaysia
;
'Mohamed Tahir, Mohamed Ibrahim' .
;
Department of Chemistry
Faculty of Science
Universiti Putra Malaysia
43400 UPM Serdang, Selangor
Malaysia
;
'Kassim, Mohammad B.' .
;
School of Chemical Sciences and Food Technology
Faculty of Science and Technology
Universiti Kebangsaan Malaysia
43600 Selangor
Malaysia
and
Fuel Cell Institute
Universiti Kebangsaan Malaysia
43600 Selangor
Malaysia
;
_publ_section_synopsis .