Crystal structure of syn-4-(p-trifluoromethylphenyl)-2,4,6-triphenyl- 4H-thiopyran-1-oxide, C~30~H~21~F~3~OS
F. Jafarpour; H. Pirelahi; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 15–16; doi:

data_8101678
_publ_section_title
;
Crystal structure of syn-4-(p-trifluoromethylphenyl)-2,4,6-triphenyl-
4H-thiopyran-1-oxide, C~30~H~21~F~3~OS
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              15
_journal_page_last               16
_journal_volume                  220
_journal_year                    2005
_chemical_formula_structural     'C30 H21 F3 O S'
_chemical_formula_sum            'C30 H21 F3 O S'
_chemical_formula_weight         486.53
_chemical_name_systematic
;
 syn-4-(p-trifluoromethylphenyl)-2,4,6-triphenyl-4H-thiopyran-1-oxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           '      SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.719(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.269(5)
_cell_length_b                   9.858(2)
_cell_length_c                   12.641(3)
_cell_measurement_reflns_used    679
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      4
_cell_volume                     2406.0(10)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a) [11]'
_computing_data_collection       'SMART (Bruker, 1998b) [10]'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b) [12]'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37240
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.669060
_exptl_absorpt_correction_T_min  0.635195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a) [9]'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0029P)^2^+3.3068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                3734
_reflns_number_total             7012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1404.cff
_cod_data_source_block           91998b
_cod_original_cell_volume        2405.9(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               8101678