#------------------------------------------------------------------------------
#$Date: 2022-09-14 19:38:48 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/40/2204066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2204066
loop_
_publ_author_name
'Weiming Xu'
'Xiu-Rong Hu'
'Jian-Ming Gu'
_publ_section_title
;
(Z)-1-Methoxy-1-phenyl-2-(4-toluenesulfonyl)ethene
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1325
_journal_page_last               o1326
_journal_paper_doi               10.1107/S1600536804016356
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C16 H16 O3 S'
_chemical_formula_moiety         'C16 H16 O3 S'
_chemical_formula_sum            'C16 H16 O3 S'
_chemical_formula_weight         288.36
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.7459(6)
_cell_length_b                   11.2443(2)
_cell_length_c                   8.8337(2)
_cell_measurement_reflns_used    29982
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.4
_cell_volume                     2954.60(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'CrystalStructure (Rigaku/MSC and Rigaku, 2004)'
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9855
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21953
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1216.00
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       13E1(6)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1815
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0035Fo² + σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                1815
_reflns_number_total             3356
_reflns_threshold_expression     F²>2σ(F²)
_cod_data_source_file            ob6382.cif
_cod_database_code               2204066
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,-Y,1/2+Z
4 1/2-X,1/2-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,+Y,1/2-Z
8 1/2+X,1/2+Y,1/2-Z
loop_
_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_type_symbol
S1 0.39069(2) 0.24234(7) 0.45052(9) 0.0594(3) Uani d .. 1.00 S
O1 0.40544(8) 0.1340(2) 0.3811(3) 0.0794(8) Uani d .. 1.00 O
O2 0.39893(7) 0.3527(2) 0.3737(3) 0.0792(8) Uani d .. 1.00 O
O3 0.33406(6) 0.0589(2) 0.6033(2) 0.0645(7) Uani d .. 1.00 O
C1 0.33250(10) 0.2360(3) 0.4726(3) 0.0574(9) Uani d .. 1.00 C
C2 0.31018(9) 0.1433(2) 0.5283(3) 0.0502(8) Uani d .. 1.00 C
C3 0.26084(9) 0.1311(2) 0.5248(3) 0.0481(8) Uani d .. 1.00 C
C4 0.23610(10) 0.1805(3) 0.4067(3) 0.0555(8) Uani d .. 1.00 C
C5 0.18980(10) 0.1738(3) 0.4059(4) 0.0660(9) Uani d .. 1.00 C
C6 0.16770(10) 0.1171(3) 0.5231(4) 0.0680(8) Uani d .. 1.00 C
C7 0.19150(10) 0.0681(3) 0.6392(4) 0.0660(8) Uani d .. 1.00 C
C8 0.23770(10) 0.0741(3) 0.6400(3) 0.0578(9) Uani d .. 1.00 C
C9 0.33060(10) -0.0621(3) 0.5471(5) 0.0820(8) Uani d .. 1.00 C
C10 0.41475(9) 0.2521(3) 0.6311(3) 0.0555(9) Uani d .. 1.00 C
C11 0.42280(10) 0.3618(3) 0.6944(4) 0.0650(7) Uani d .. 1.00 C
C12 0.44270(10) 0.3705(4) 0.8347(4) 0.0740(8) Uani d .. 1.00 C
C13 0.45400(10) 0.2705(4) 0.9143(4) 0.0760(8) Uani d .. 1.00 C
C14 0.44600(10) 0.1589(4) 0.8499(4) 0.0780(8) Uani d .. 1.00 C
C15 0.42640(10) 0.1493(3) 0.7085(4) 0.0680(7) Uani d .. 1.00 C
C16 0.47550(10) 0.2785(5) 1.0680(5) 0.1180(9) Uani d .. 1.00 C
H(1) 0.3147 0.3051 0.4412 0.069 Uiso c R 1.00 H
H(2) 0.2519 0.2201 0.3234 0.066 Uiso c R 1.00 H
H(3) 0.1724 0.2085 0.3226 0.079 Uiso c R 1.00 H
H(4) 0.1348 0.1126 0.5232 0.081 Uiso c R 1.00 H
H(5) 0.1754 0.0288 0.7220 0.079 Uiso c R 1.00 H
H(6) 0.2547 0.0372 0.7226 0.069 Uiso c R 1.00 H
H(7) 0.3059 -0.1020 0.5952 0.099 Uiso c R 1.00 H
H(8) 0.3580 -0.1038 0.5688 0.099 Uiso c R 1.00 H
H(9) 0.3258 -0.0603 0.4397 0.099 Uiso c R 1.00 H
H(10) 0.4140 0.4333 0.6383 0.079 Uiso c R 1.00 H
H(11) 0.4490 0.4488 0.8787 0.089 Uiso c R 1.00 H
H(12) 0.4544 0.0870 0.9058 0.094 Uiso c R 1.00 H
H(13) 0.4207 0.0716 0.6619 0.081 Uiso c R 1.00 H
H(14) 0.5076 0.2812 1.0575 0.142 Uiso c R 1.00 H
H(15) 0.4672 0.2107 1.1279 0.142 Uiso c R 1.00 H
H(16) 0.4652 0.3497 1.1169 0.142 Uiso c R 1.00 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O2 S1 O1 118.70(10)
C1 S1 O1 108.50(10)
C10 S1 O1 108.50(10)
C1 S1 O2 105.00(10)
C10 S1 O2 107.90(10)
S1 C1 C2 124.7(2)
C10 S1 C1 107.80(10)
S1 C10 C11 119.8(2)
S1 C10 C15 119.9(2)
O3 C2 C1 117.8(2)
C9 O3 C2 116.8(2)
O3 C2 C3 117.8(2)
C1 C2 C3 124.2(3)
C2 C3 C8 121.5(2)
C2 C3 C4 120.2(2)
C8 C3 C4 118.2(3)
C3 C4 C5 120.6(3)
C3 C8 C7 121.0(3)
C4 C5 C6 119.7(3)
C5 C6 C7 120.2(3)
C6 C7 C8 120.2(3)
C15 C10 C11 120.3(3)
C10 C11 C12 120.3(3)
C10 C15 C14 119.0(3)
C11 C12 C13 120.7(4)
C12 C13 C14 119.1(3)
C12 C13 C16 121.3(4)
C13 C14 C15 120.7(4)
C16 C13 C14 119.6(4)
S1 C1 H(1) 118.0695
O3 C9 H(8) 109.1991
O3 C9 H(9) 109.2333
O3 C9 H(7) 109.9719
H(1) C1 C2 117.2450
C3 C4 H(2) 119.4624
C3 C8 H(6) 119.1416
H(2) C4 C5 119.9248
C4 C5 H(3) 120.5313
H(3) C5 C6 119.7407
C5 C6 H(4) 119.9117
C6 C7 H(5) 119.3413
H(4) C6 C7 119.8786
C7 C8 H(6) 119.8779
H(5) C7 C8 120.4354
H(8) C9 H(7) 109.4811
H(9) C9 H(7) 109.4642
H(9) C9 H(8) 109.4764
C10 C11 H(10) 118.9288
C10 C15 H(13) 119.5625
H(10) C11 C12 120.7847
C11 C12 H(11) 120.2567
H(11) C12 C13 119.0773
C13 C14 H(12) 119.4312
C13 C16 H(14) 109.7170
C13 C16 H(15) 109.9732
C13 C16 H(16) 108.7141
C14 C15 H(13) 121.4238
H(12) C14 C15 119.8925
H(15) C16 H(14) 109.4761
H(16) C16 H(14) 109.4746
H(16) C16 H(15) 109.4694
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O1 1.433(3)
S1 O2 1.435(3)
S1 C1 1.744(3)
S1 C10 1.752(3)
O3 C2 1.358(3)
O3 C9 1.451(4)
C1 C2 1.330(4)
C2 C3 1.474(4)
C3 C4 1.392(4)
C3 C8 1.385(4)
C4 C5 1.381(4)
C5 C6 1.382(5)
C6 C7 1.362(5)
C7 C8 1.377(4)
C10 C11 1.376(4)
C10 C15 1.386(4)
C11 C12 1.376(5)
C12 C13 1.369(6)
C13 C14 1.398(6)
C13 C16 1.503(5)
C14 C15 1.383(5)
C1 H(1) 0.9800
C4 H(2) 0.9800
C5 H(3) 0.9800
C6 H(4) 0.9800
C7 H(5) 0.9800
C8 H(6) 0.9800
C9 H(7) 0.9600
C9 H(8) 0.9600
C9 H(9) 0.9600
C11 H(10) 0.9800
C12 H(11) 0.9800
C14 H(12) 0.9800
C15 H(13) 0.9800
C16 H(14) 0.9600
C16 H(15) 0.9600
C16 H(16) 0.9600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21174098
