3,3,5-Triphenyl-1,2-oxathiolane 2,2-dioxide
Hellier, D. G.; Motevalli, M.; Acta Crystallographica Section C 50 (1994) 1968–1969; doi:10.1107/S0108270193013241

data_2010282
_publ_section_title
;
 3,3,5-Triphenyl-1,2-oxathiolane 2,2-dioxide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1968
_journal_page_last               1969
_journal_paper_doi               10.1107/S0108270193013241
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C21 H18 O3 S'
_chemical_formula_weight         350.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.614(4)
_cell_length_b                   10.581(4)
_cell_length_c                   12.927(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     1717.1(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLUTON (Spek, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 4-circle'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2562
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      1.4
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'transparent rhombic'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.179
_refine_ls_hydrogen_treatment    geom-const.
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.179
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_obs          0.0528
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.1104P)^2^ + 0.0000P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1566
_refine_ls_wR_factor_obs         0.1459
_reflns_number_observed          1679
_reflns_number_total             2381
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1085.cif
_cod_data_source_block           ha1085_structure_1_of_1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010282