#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:08:19 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/02/7100206.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_7100206
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b507394d
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H22 O1 S1'
_chemical_formula_sum            'C23 H22 O S'
_chemical_formula_weight         346.47
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1055(2)
_cell_length_b                   14.4647(4)
_cell_length_c                   15.2330(5)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     1785.97(9)
_exptl_crystal_density_diffrn    1.289
_cod_original_formula_sum        'C23 H22 O1 S1'
_cod_database_code               7100206
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'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.25956(5) 0.97508(2) 0.31057(2) 0.02251(11) Uani 1 1 d . . .
O O 0.12610(14) 1.00784(8) 0.37095(8) 0.0308(3) Uani 1 1 d . . .
C1 C 0.2474(2) 0.93920(11) 0.07770(10) 0.0279(3) Uani 1 1 d . . .
H1B H 0.287(2) 0.9370(13) 0.0180(13) 0.030(5) Uiso 1 1 d . . .
H1A H 0.257(2) 1.0023(13) 0.0992(11) 0.026(4) Uiso 1 1 d . . .
C2 C 0.3704(2) 0.87834(12) 0.13476(11) 0.0258(4) Uani 1 1 d . . .
H2A H 0.455(2) 0.9188(11) 0.1607(10) 0.018(4) Uiso 1 1 d . . .
H2B H 0.430(3) 0.8374(14) 0.0935(13) 0.038(5) Uiso 1 1 d . . .
C3 C 0.28099(17) 0.82108(10) 0.20345(10) 0.0212(3) Uani 1 1 d . . .
C4 C 0.20511(18) 0.85985(10) 0.27702(10) 0.0201(3) Uani 1 1 d . . .
C5 C 0.06851(19) 0.81957(10) 0.31586(10) 0.0222(3) Uani 1 1 d . . .
H5 H 0.004(2) 0.8558(13) 0.3556(12) 0.026(5) Uiso 1 1 d . . .
C6 C 0.0063(2) 0.73606(11) 0.28419(11) 0.0245(3) Uani 1 1 d . . .
C7 C 0.1052(2) 0.68687(11) 0.22524(11) 0.0255(4) Uani 1 1 d . . .
H7 H 0.064(2) 0.6235(14) 0.2013(13) 0.036(5) Uiso 1 1 d . . .
C8 C 0.2397(2) 0.72925(10) 0.18553(11) 0.0254(3) Uani 1 1 d . . .
H8 H 0.288(2) 0.6997(13) 0.1388(13) 0.028(5) Uiso 1 1 d . . .
C9 C -0.1736(2) 0.71204(13) 0.29701(13) 0.0313(4) Uani 1 1 d . . .
H9B H -0.183(2) 0.6451(15) 0.3058(13) 0.040(5) Uiso 1 1 d . . .
H9A H -0.212(3) 0.7453(14) 0.3483(13) 0.035(5) Uiso 1 1 d . . .
C10 C -0.2848(2) 0.74303(15) 0.21764(15) 0.0388(4) Uani 1 1 d . . .
H10B H -0.324(3) 0.6880(18) 0.1846(16) 0.062(7) Uiso 1 1 d . . .
H10A H -0.382(3) 0.7709(15) 0.2434(15) 0.050(6) Uiso 1 1 d . . .
C11 C -0.19754(19) 0.80808(12) 0.15557(11) 0.0292(4) Uani 1 1 d . . .
C12 C -0.1705(2) 0.90041(12) 0.17820(12) 0.0284(4) Uani 1 1 d . . .
H12 H -0.239(2) 0.9311(13) 0.2289(13) 0.034(5) Uiso 1 1 d . . .
C13 C -0.0382(2) 0.94871(11) 0.14315(11) 0.0259(4) Uani 1 1 d . . .
H13 H -0.011(2) 1.0103(13) 0.1683(12) 0.026(4) Uiso 1 1 d . . .
C14 C 0.0709(2) 0.90662(11) 0.08454(10) 0.0256(4) Uani 1 1 d . . .
C15 C 0.0202(2) 0.82304(13) 0.04786(12) 0.0305(4) Uani 1 1 d . . .
H15 H 0.087(3) 0.7944(13) 0.0050(13) 0.036(5) Uiso 1 1 d . . .
C16 C -0.1113(2) 0.77434(13) 0.08334(12) 0.0324(4) Uani 1 1 d . . .
H16 H -0.134(2) 0.7105(14) 0.0672(12) 0.033(5) Uiso 1 1 d . . .
C17 C 0.4355(2) 0.94654(10) 0.37711(10) 0.0214(3) Uani 1 1 d . . .
C18 C 0.5769(2) 0.99893(11) 0.36585(11) 0.0268(4) Uani 1 1 d . . .
H18 H 0.581(2) 1.0458(13) 0.3206(13) 0.030(5) Uiso 1 1 d . . .
C19 C 0.7140(2) 0.98261(12) 0.41851(12) 0.0300(4) Uani 1 1 d . . .
H19 H 0.816(3) 1.0162(14) 0.4113(13) 0.034(5) Uiso 1 1 d . . .
C20 C 0.7105(2) 0.91466(11) 0.48308(11) 0.0274(4) Uani 1 1 d . . .
C21 C 0.5669(2) 0.86276(12) 0.49296(11) 0.0300(4) Uani 1 1 d . . .
H21 H 0.564(3) 0.8138(16) 0.5398(15) 0.047(6) Uiso 1 1 d . . .
C22 C 0.4301(2) 0.87795(12) 0.44067(11) 0.0295(4) Uani 1 1 d . . .
H22 H 0.335(2) 0.8427(13) 0.4479(12) 0.029(5) Uiso 1 1 d . . .
C23 C 0.8566(3) 0.89906(17) 0.54219(15) 0.0404(5) Uani 1 1 d . . .
H23C H 0.885(4) 0.839(3) 0.537(2) 0.110(12) Uiso 1 1 d . . .
H23B H 0.850(4) 0.928(2) 0.594(2) 0.080(9) Uiso 1 1 d . . .
H23A H 0.960(5) 0.928(3) 0.517(2) 0.114(12) Uiso 1 1 d . . .
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 O 1.4969(12) . ?
S C17 1.7978(16) . ?
S C4 1.7984(15) . ?
C1 C14 1.510(2) . ?
C1 C2 1.589(2) . ?
C2 C3 1.519(2) . ?
C3 C4 1.396(2) . ?
C3 C8 1.397(2) . ?
C4 C5 1.384(2) . ?
C5 C6 1.395(2) . ?
C6 C7 1.398(2) . ?
C6 C9 1.512(2) . ?
C7 C8 1.390(2) . ?
C9 C10 1.573(3) . ?
C10 C11 1.510(3) . ?
C11 C16 1.392(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.396(2) . ?
C14 C15 1.394(2) . ?
C15 C16 1.387(3) . ?
C17 C18 1.384(2) . ?
C17 C22 1.387(2) . ?
C18 C19 1.390(2) . ?
C19 C20 1.391(2) . ?
C20 C21 1.393(2) . ?
C20 C23 1.505(3) . ?
C21 C22 1.383(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150319
