3-(3-Chlorophenylsulfonyl)-2,5-dimethyl-1-benzofuran
Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk; Acta Crystallographica Section E 67 (2011) o2578–; doi:10.1107/S1600536811035720

data_2232027
_publ_section_related_literature
;
For the pharmacological activity of benzofuran compounds, see: Aslam <i>et
al.</i> (2009); Galal <i>et al.</i> (2009); Khan <i>et al.</i>
(2005). For
natural products with benzofuran rings, see: Akgul & Anil (2003);
Soekamto
<i>et al.</i> (2003). For structural studies of
3-(4-chlorophenylsulfonyl)-2-methyl-1-benzofuran derivatives, see: Choi <i>et
al.</i> (2010, 2011).
;
_publ_section_title
;
 3-(3-Chlorophenylsulfonyl)-2,5-dimethyl-1-benzofuran
;
_journal_coeditor_code           QM2026
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2578
_journal_paper_doi               10.1107/S1600536811035720
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H13 Cl O3 S'
_chemical_formula_moiety         'C16 H13 Cl O3 S'
_chemical_formula_sum            'C16 H13 Cl O3 S'
_chemical_formula_weight         320.77
_chemical_name_systematic
;
3-(3-Chlorophenylsulfonyl)-2,5-dimethyl-1-benzofuran
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'form.cif (version 2.0)'
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_cell_angle_beta                 81.514(3)
_cell_angle_gamma                72.378(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1000(4)
_cell_length_b                   8.8622(5)
_cell_length_c                   10.6898(6)
_cell_measurement_reflns_used    5186
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.42
_cell_volume                     721.90(7)
_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</i> (Farrugia, 1997) 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13538
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.185
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0497P)^2^+0.2430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                2951
_reflns_number_total             3622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2026.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1   '
_cod_database_code               2232027
_cod_database_fobs_code          2232027