#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010295.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_2010295
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1980
_journal_page_last  1981
_publ_section_title
;
(Z)-(-)-(R)-\b-Styryl p-Tolyl Sulfoxide
;
loop_
_publ_author_name
  'Declercq, Jean-Paul'
  'Feneau-Dupont, Janine'
  'Louis, Chantal'
  "Hootel\'e, Claude"
_chemical_formula_moiety  'C15 H14 O S'
_chemical_formula_sum  'C15 H14 O S'
_chemical_formula_weight  242.32
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
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'
_cell_length_a  6.0610(10)
_cell_length_b  11.4390(10)
_cell_length_c  18.858(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1307.5(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.231
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0432
_refine_ls_wR_factor_obs  0.1164
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C1 0.1273(5) 0.8016(2) 0.58792(15) 0.0690(7) Uani d . 1 . C
  H1 0.0664(5) 0.8680(2) 0.56729(15) 0.124(4) Uiso calc R 1 . H
  C2 0.0548(4) 0.7015(3) 0.56282(15) 0.0675(7) Uani d . 1 . C
  H2 -0.0281(4) 0.7028(3) 0.52133(15) 0.124(4) Uiso calc R 1 . H
  S3 0.10574(12) 0.56359(6) 0.60339(3) 0.0672(2) Uani d . 1 . S
  O4 -0.1215(4) 0.5191(2) 0.61637(14) 0.0963(7) Uani d . 1 . O
  C5 0.2118(4) 0.4861(2) 0.52862(14) 0.0606(6) Uani d . 1 . C
  C6 0.0865(5) 0.4701(3) 0.4684(2) 0.0755(8) Uani d . 1 . C
  H6 -0.0535(5) 0.5029(3) 0.4655(2) 0.124(4) Uiso calc R 1 . H
  C7 0.1675(6) 0.4061(3) 0.4130(2) 0.0853(9) Uani d . 1 . C
  H7 0.0817(6) 0.3963(3) 0.3726(2) 0.124(4) Uiso calc R 1 . H
  C8 0.3748(6) 0.3558(2) 0.4161(2) 0.0793(8) Uani d . 1 . C
  C9 0.4950(6) 0.3707(3) 0.4766(2) 0.0836(9) Uani d . 1 . C
  H9 0.6330(6) 0.3357(3) 0.4798(2) 0.124(4) Uiso calc R 1 . H
  C10 0.4192(5) 0.4361(3) 0.5332(2) 0.0745(7) Uani d . 1 . C
  H10 0.5056(5) 0.4462(3) 0.5735(2) 0.124(4) Uiso calc R 1 . H
  C11 0.4611(9) 0.2842(3) 0.3548(2) 0.118(2) Uani d . 1 . C
  H11A 0.3541(9) 0.2837(3) 0.3173(2) 0.124(4) Uiso calc R 1 . H
  H11B 0.4877(9) 0.2055(3) 0.3703(2) 0.124(4) Uiso calc R 1 . H
  H11C 0.5963(9) 0.3178(3) 0.3378(2) 0.124(4) Uiso calc R 1 . H
  C12 0.2892(5) 0.8233(2) 0.64342(13) 0.0604(6) Uani d . 1 . C
  C13 0.2562(5) 0.9143(2) 0.6913(2) 0.0775(8) Uani d . 1 . C
  H13 0.1298(5) 0.9600(2) 0.6880(2) 0.124(4) Uiso calc R 1 . H
  C14 0.4098(7) 0.9374(3) 0.7440(2) 0.0912(10) Uani d . 1 . C
  H14 0.3852(7) 0.9979(3) 0.7759(2) 0.124(4) Uiso calc R 1 . H
  C15 0.5967(7) 0.8718(3) 0.7491(2) 0.0901(10) Uani d . 1 . C
  H15 0.6999(7) 0.8878(3) 0.7843(2) 0.124(4) Uiso calc R 1 . H
  C16 0.6324(6) 0.7814(3) 0.7019(2) 0.0818(8) Uani d . 1 . C
  H16 0.7596(6) 0.7363(3) 0.7054(2) 0.124(4) Uiso calc R 1 . H
  C17 0.4803(5) 0.7580(2) 0.64969(14) 0.0652(7) Uani d . 1 . C
  H17 0.5063(5) 0.6972(2) 0.61804(14) 0.124(4) Uiso calc R 1 . H
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
  C1 0.067(2) 0.0630(14) 0.077(2) 0.0099(13) 0.0065(14) 0.0175(13)
  C2 0.062(2) 0.075(2) 0.0653(15) 0.0027(13) -0.0027(12) 0.0147(13)
  S3 0.0734(4) 0.0675(4) 0.0606(3) -0.0040(3) 0.0020(3) 0.0136(3)
  O4 0.087(2) 0.0932(14) 0.108(2) -0.0191(13) 0.0343(14) 0.0016(12)
  C5 0.0571(14) 0.0597(13) 0.0650(15) -0.0006(11) 0.0006(12) 0.0140(11)
  C6 0.066(2) 0.081(2) 0.080(2) 0.0089(15) -0.0094(15) 0.0048(14)
  C7 0.100(2) 0.082(2) 0.074(2) 0.000(2) -0.011(2) -0.0019(15)
  C8 0.090(2) 0.0559(14) 0.092(2) -0.005(2) 0.019(2) 0.0058(13)
  C9 0.066(2) 0.068(2) 0.116(3) 0.0084(15) 0.017(2) 0.012(2)
  C10 0.0578(14) 0.076(2) 0.089(2) -0.003(2) -0.0097(14) 0.016(2)
  C11 0.155(4) 0.074(2) 0.125(3) -0.006(2) 0.040(3) -0.015(2)
  C12 0.0642(15) 0.0561(13) 0.0609(13) 0.0020(12) 0.0124(12) 0.0054(11)
  C13 0.091(2) 0.0597(15) 0.082(2) 0.0147(14) 0.025(2) 0.0034(14)
  C14 0.132(3) 0.071(2) 0.071(2) 0.003(2) 0.018(2) -0.017(2)
  C15 0.107(3) 0.091(2) 0.072(2) -0.004(2) -0.003(2) -0.012(2)
  C16 0.085(2) 0.087(2) 0.073(2) 0.009(2) -0.002(2) -0.0078(15)
  C17 0.067(2) 0.0648(15) 0.064(2) 0.0037(12) 0.0072(12) -0.0069(12)
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
  C1 C2 . 1.315(4) yes
  C1 C12 . 1.456(4) yes
  C1 H1 . 0.93 ?
  C2 S3 . 1.780(3) yes
  C2 H2 . 0.93 ?
  S3 O4 . 1.489(2) yes
  S3 C5 . 1.785(3) yes
  C5 C6 . 1.378(4) yes
  C5 C10 . 1.384(4) yes
  C6 C7 . 1.366(5) yes
  C6 H6 . 0.93 ?
  C7 C8 . 1.383(5) yes
  C7 H7 . 0.93 ?
  C8 C9 . 1.364(5) yes
  C8 C11 . 1.511(5) yes
  C9 C10 . 1.382(5) yes
  C9 H9 . 0.93 ?
  C10 H10 . 0.93 ?
  C11 H11A . 0.96 ?
  C11 H11B . 0.96 ?
  C11 H11C . 0.96 ?
  C12 C17 . 1.383(4) yes
  C12 C13 . 1.393(4) yes
  C13 C14 . 1.387(5) yes
  C13 H13 . 0.93 ?
  C14 C15 . 1.362(5) yes
  C14 H14 . 0.93 ?
  C15 C16 . 1.382(5) yes
  C15 H15 . 0.93 ?
  C16 C17 . 1.375(4) yes
  C16 H16 . 0.93 ?
  C17 H17 . 0.93 ?
_cod_database_code 2010295