#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100774.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100774
loop_
_publ_author_name
'Karolak-Wojciechowska, Janina'
'Czylkowski, Robert'
'Kieć-Kononowicz, Katarzyna'
'Szymańska, Ewa'
'Dzierżawska, Agnieszka'
_publ_section_title
;
Crystal structure of Z-5-(4-phenylbenzylidene)-2-methylthio-imidazoline-
4-one, C₁₇H₁₄N₂OS
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              581
_journal_page_last               582
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C17 H14 N2 O S'
_chemical_formula_structural     'C17 H14 N2 O S'
_chemical_formula_sum            'C17 H14 N2 O S'
_chemical_formula_weight         294.36
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.029(2)
_cell_length_b                   5.4150(10)
_cell_length_c                   17.391(3)
_cell_measurement_temperature    293(2)
_cell_volume                     748.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.305
_refine_diff_density_rms         0.036
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C17 H14 N2 O1 S1'
_cod_database_code               8100774
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.62839(17) 0.4743(3) 0.05109(7) 0.0602(4) Uani 1 2 a d . . .
N1 N 0.7342(5) 0.8144(7) 0.16223(19) 0.0465(10) Uani 1 2 a d . . .
H1 H 0.6496 0.7641 0.1992 0.070 Uiso 0.30 2 a d PR . .
C2 C 0.7459(5) 0.7167(9) 0.0951(2) 0.0459(12) Uani 1 2 a d . . .
N3 N 0.8657(5) 0.8231(8) 0.0555(2) 0.0550(11) Uani 1 2 a d . . .
H3 H 0.8942 0.7736 0.0120 0.083 Uiso 0.70 2 a d PR . .
C4 C 0.9382(6) 1.0136(11) 0.0996(2) 0.0515(13) Uani 1 2 a d . . .
O4 O 1.0496(4) 1.1531(8) 0.08431(18) 0.0718(11) Uani 1 2 a d . . .
C5 C 0.8515(5) 1.0085(10) 0.1698(2) 0.0438(12) Uani 1 2 a d . . .
C6 C 0.8912(5) 1.1659(9) 0.2284(2) 0.0443(11) Uani 1 2 a d . . .
H6 H 0.9688 1.2936 0.2189 0.066 Uiso 1 2 a d R . .
C7 C 0.4893(6) 0.4211(13) 0.1219(3) 0.078(2) Uani 1 2 a d . . .
H7A H 0.4144 0.2877 0.1050 0.118 Uiso 1 2 a d R . .
H7B H 0.5534 0.3797 0.1709 0.118 Uiso 1 2 a d R . .
H7C H 0.4252 0.5681 0.1274 0.118 Uiso 1 2 a d R . .
C61 C 0.8357(5) 1.1728(9) 0.3049(2) 0.0385(11) Uani 1 2 a d . . .
C62 C 0.8946(6) 1.3599(9) 0.3554(3) 0.0498(13) Uani 1 2 a d . . .
H62 H 0.9607 1.4891 0.3369 0.075 Uiso 1 2 a d R . .
C63 C 0.8591(6) 1.3668(8) 0.4310(2) 0.0423(12) Uani 1 2 a d . . .
H63 H 0.9017 1.4993 0.4648 0.063 Uiso 1 2 a d R . .
C64 C 0.7632(5) 1.1824(9) 0.4596(2) 0.0341(10) Uani 1 2 a d . . .
C65 C 0.7019(5) 0.9972(10) 0.4078(2) 0.0434(11) Uani 1 2 a d . . .
H65 H 0.6310 0.8722 0.4252 0.065 Uiso 1 2 a d R . .
C66 C 0.7361(5) 0.9913(11) 0.3321(2) 0.0444(11) Uani 1 2 a d . . .
H66 H 0.6908 0.8611 0.2980 0.067 Uiso 1 2 a d R . .
C61' C 0.7295(5) 1.1837(8) 0.5415(2) 0.0331(10) Uani 1 2 a d . . .
C62' C 0.7884(6) 1.3693(9) 0.5924(3) 0.0520(14) Uani 1 2 a d . . .
H62' H 0.8489 1.5042 0.5735 0.078 Uiso 1 2 a d R . .
C63' C 0.7598(6) 1.3679(10) 0.6693(3) 0.0576(15) Uani 1 2 a d . . .
H63' H 0.8019 1.5004 0.7032 0.086 Uiso 1 2 a d R . .
C64' C 0.6719(6) 1.1813(10) 0.6966(3) 0.0525(13) Uani 1 2 a d . . .
H64' H 0.6556 1.1770 0.7502 0.079 Uiso 1 2 a d R . .
C65' C 0.6089(6) 0.9959(12) 0.6475(2) 0.0597(14) Uani 1 2 a d . . .
H65' H 0.5432 0.8664 0.6661 0.089 Uiso 1 2 a d R . .
C66' C 0.6385(6) 0.9963(12) 0.5709(2) 0.0507(13) Uani 1 2 a d . . .
H66' H 0.5942 0.8648 0.5371 0.076 Uiso 1 2 a d R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S C2 1.732(5) . ?
S C7 1.796(5) . ?
N1 C2 1.297(5) . ?
N1 C5 1.405(6) . ?
C2 N3 1.384(5) . ?
N3 C4 1.367(6) . ?
C4 O4 1.227(6) . ?
C4 C5 1.486(5) . ?
C5 C6 1.333(6) . ?
C6 C61 1.461(5) . ?
C61 C62 1.380(6) . ?
C61 C66 1.390(6) . ?
C62 C63 1.383(6) . ?
C63 C64 1.394(6) . ?
C64 C65 1.392(6) . ?
C64 C61' 1.486(5) . ?
C65 C66 1.382(5) . ?
C61' C62' 1.379(6) . ?
C61' C66' 1.388(7) . ?
C62' C63' 1.388(6) . ?
C63' C64' 1.356(7) . ?
C64' C65' 1.369(7) . ?
C65' C66' 1.384(5) . ?
