5-(4-Bromophenyl)-2-(3,4-methylenedioxyphenyl)-3-methylsulfanyl-1-benzofuran
Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk; Acta Crystallographica Section E 65 (2009) o2530–; doi:10.1107/S1600536809038148

data_2223517
_publ_section_title
;
 5-(4-Bromophenyl)-2-(3,4-methylenedioxyphenyl)-3-methylsulfanyl-1-benzofuran
;
_journal_coeditor_code           PB2008
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2530
_journal_paper_doi               10.1107/S1600536809038148
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H15 Br O3 S'
_chemical_formula_moiety         'C22 H15 Br O3 S'
_chemical_formula_sum            'C22 H15 Br O3 S'
_chemical_formula_weight         439.31
_chemical_name_systematic
;
5-(4-Bromophenyl)-2-(3,4-methylenedioxyphenyl)-3-methylsulfanyl-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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.0780(10)
_cell_angle_beta                 88.6573(9)
_cell_angle_gamma                68.0552(9)
_cell_formula_units_Z            8
_cell_length_a                   12.3757(8)
_cell_length_b                   16.0670(10)
_cell_length_c                   19.5870(10)
_cell_measurement_reflns_used    3903
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      2.67
_cell_volume                     3592.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0943
_diffrn_reflns_av_sigmaI/netI    0.1489
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26887
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    2.425
_exptl_absorpt_correction_T_max  0.7596
_exptl_absorpt_correction_T_min  0.5937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.728
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         12562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max_lt       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^)+15.1547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                6573
_reflns_number_total             12562
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pb2008.cif
_cod_data_source_block           I
_cod_database_code               2223517
_cod_database_fobs_code          2223517