5-Bromo-3-ethylsulfinyl-2-(4-fluorophenyl)-1-benzofuran
Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk; Acta Crystallographica Section E 66 (2010) o323–; doi:10.1107/S1600536810000590

data_2225109
_publ_section_title
;
 5-Bromo-3-ethylsulfinyl-2-(4-fluorophenyl)-1-benzofuran
;
_journal_coeditor_code           SI2236
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o323
_journal_paper_doi               10.1107/S1600536810000590
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H12 Br F O2 S'
_chemical_formula_moiety         'C16 H12 Br F O2 S'
_chemical_formula_sum            'C16 H12 Br F O2 S'
_chemical_formula_weight         367.23
_chemical_name_systematic
;
5-Bromo-3-ethylsulfinyl-2-(4-fluorophenyl)-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                101.360(3)
_cell_angle_beta                 98.783(3)
_cell_angle_gamma                104.771(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2806(5)
_cell_length_b                   9.4999(6)
_cell_length_c                   10.8334(6)
_cell_measurement_reflns_used    8968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.29
_cell_volume                     693.87(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXL97-2 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97-2 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97-2 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  HELIOS
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12298
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  0.6062
_exptl_absorpt_correction_T_min  0.4572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0240
_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
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.3178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                3040
_reflns_number_total             3202
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2236.cif
_cod_data_source_block           I
_cod_database_code               2225109
_cod_database_fobs_code          2225109