5-Chloro-3-ethylsulfinyl-2-(3-fluorophenyl)-1-benzofuran
Choi, Hong Dae; Seo, Pil Ja; Lee, Uk; Acta Crystallographica Section E 69 (2013) o1210–; doi:10.1107/S1600536813018151

data_2238339
_publ_section_title
;
 5-Chloro-3-ethylsulfinyl-2-(3-fluorophenyl)-1-benzofuran
;
_journal_coeditor_code           FJ2636
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1210
_journal_paper_doi               10.1107/S1600536813018151
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H12 Cl F O2 S'
_chemical_formula_moiety         'C16 H12 Cl F O2 S'
_chemical_formula_sum            'C16 H12 Cl F O2 S'
_chemical_formula_weight         322.77
_chemical_melting_point_gt       390
_chemical_melting_point_lt       391
_chemical_name_systematic
;
5-Chloro-3-ethylsulfinyl-2-(3-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
_audit_creation_method           'form.cif (version 2.0)'
_cell_angle_alpha                98.739(2)
_cell_angle_beta                 93.733(3)
_cell_angle_gamma                98.627(2)
_cell_formula_units_Z            4
_cell_length_a                   9.5538(5)
_cell_length_b                   11.2638(5)
_cell_length_c                   13.4079(6)
_cell_measurement_reflns_used    7946
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.54
_cell_volume                     1404.25(12)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and
<i>DIAMOND</i> (Brandenburg,
1998)
;
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'graphite multilayer'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24991
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6456
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0489P)^2^+0.2168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                5012
_reflns_number_total             6456
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2636.cif
_cod_data_source_block           I
_cod_database_code               2238339
_cod_database_fobs_code          2238339