(<i>Z</i>)-(–)-(<i>R</i>)-β-Styryl <i>p</i>-tolyl sulfoxide
Declercq, Jean-Paul; Feneau-Dupont, Janine; Louis, Chantal; Hootelé, Claude; Acta Crystallographica Section C 50 (1994) 1980–1981; doi:10.1107/S0108270194007092

data_2010295
_publ_section_title
;
 (<i>Z</i>)-(--)-(<i>R</i>)-\b-Styryl <i>p</i>-tolyl sulfoxide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1980
_journal_page_last               1981
_journal_paper_doi               10.1107/S0108270194007092
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C15 H14 O S'
_chemical_formula_sum            'C15 H14 O S'
_chemical_formula_weight         242.32
_chemical_name_systematic
;
(Z)-(-)-(R)-\b-styryl p-tolyl sulfoxide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0610(10)
_cell_length_b                   11.4390(10)
_cell_length_c                   18.858(2)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49
_cell_measurement_theta_min      17
_cell_volume                     1307.5(3)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Huber four-circle diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2364
_diffrn_reflns_theta_max         67.46
_diffrn_reflns_theta_min         4.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_obs          0.0432
_refine_ls_shift/esd_max         -0.473
_refine_ls_shift/esd_mean        0.081
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0786P)^2^ + 0.0848P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1203
_refine_ls_wR_factor_obs         0.1164
_reflns_number_observed          2091
_reflns_number_total             2364
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hr1014.cif
_cod_data_source_block           hoot931
_cod_original_cell_volume        1307.5(2)
_cod_database_code               2010295