Crystal structure of 5-bromo-2,4,6-trimethyl-3-[(2-methylphenyl)sulfinyl]-1-benzofuran
Choi, Hong Dae; Lee, Uk; Acta Crystallographica Section E 71 (2015) o602–o603; doi:10.1107/S2056989015013687

data_2240960
_publ_section_title
;
 Crystal structure of
 5-bromo-2,4,6-trimethyl-3-[(2-methylphenyl)sulfinyl]-1-benzofuran
;
_journal_coeditor_code           TK5377
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o602
_journal_page_last               o603
_journal_paper_doi               10.1107/S2056989015013687
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H17 Br O2 S'
_chemical_formula_moiety         'C18 H17 Br O2 S'
_chemical_formula_sum            'C18 H17 Br O2 S'
_chemical_formula_weight         377.29
_chemical_name_systematic
;
5-Bromo-2,4,6-trimethyl-3-[(2-methylphenyl)sulfinyl]-1-benzofuran
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                67.2650(10)
_cell_angle_beta                 86.5930(10)
_cell_angle_gamma                79.3840(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4011(2)
_cell_length_b                   10.6609(2)
_cell_length_c                   11.1857(2)
_cell_measurement_reflns_used    7576
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.80
_cell_volume                     800.00(3)
_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
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND
(Brandenburg,1998)
;
_computing_publication_material
;
<i>SHELXL2014</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015)
;
_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 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14745
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_min         1.974
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.789
_refine_ls_extinction_coef       0.040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick 2014
;
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          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^)+(0.0371P)^2^+0.3816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                3297
_reflns_number_total             3982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk5377sup1.cif
_cod_data_source_block           I
_cod_database_code               2240960
_cod_database_fobs_code          2240960
_shelx_hkl_checksum              49889
_shelx_res_checksum              95519