3-Methylsulfanyl-2,5-diphenyl-1-benzofuran
Choi, Hong Dae; Seo, Pil Ja; Kang, Byoung Won; Son, Byeng Wha; Lee, Uk; Acta Crystallographica Section E 62 (2006) o4796–o4797; doi:10.1107/S1600536806039596

data_2211197
_publ_section_title
;
 3-Methylsulfanyl-2,5-diphenyl-1-benzofuran
;
_journal_coeditor_code           SJ2122
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4796
_journal_page_last               o4797
_journal_paper_doi               10.1107/S1600536806039596
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H16 O S'
_chemical_formula_moiety         'C21 H16 O S'
_chemical_formula_sum            'C21 H16 O S'
_chemical_formula_weight         316.40
_chemical_name_systematic
;
3-Methylsulfanyl-2,5-diphenyl-1-benzofuran
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.6900(10)
_cell_angle_beta                 94.2960(10)
_cell_angle_gamma                114.7640(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2050(6)
_cell_length_b                   9.4362(6)
_cell_length_c                   11.5415(7)
_cell_measurement_reflns_used    4323
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.50
_cell_volume                     805.70(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6966
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.54
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.4767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                2952
_reflns_number_total             3443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2122.cif
_cod_data_source_block           I
_cod_database_code               2211197
_cod_database_fobs_code          2211197