5-Cyclohexyl-3-(2-fluorophenylsulfinyl)-2-methyl-1-benzofuran
Choi, Hong Dae; Seo, Pil Ja; Lee, Uk; Acta Crystallographica Section E 69 (2013) o894–; doi:10.1107/S1600536813011902

data_2238110
_publ_section_title
;
 5-Cyclohexyl-3-(2-fluorophenylsulfinyl)-2-methyl-1-benzofuran
;
_journal_coeditor_code           ZL2547
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o894
_journal_paper_doi               10.1107/S1600536813011902
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H21 F O2 S'
_chemical_formula_moiety         'C21 H21 F O2 S'
_chemical_formula_sum            'C21 H21 F O2 S'
_chemical_formula_weight         356.44
_chemical_melting_point_gt       424
_chemical_melting_point_lt       425
_chemical_name_systematic
;
5-Cyclohexyl-3-(2-fluorophenylsulfinyl)-2-methyl-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                105.3950(10)
_cell_angle_beta                 93.4180(10)
_cell_angle_gamma                110.8390(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0667(2)
_cell_length_b                   10.3647(2)
_cell_length_c                   10.6838(2)
_cell_measurement_reflns_used    5827
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.49
_cell_volume                     891.33(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) 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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16785
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          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^)+(0.0549P)^2^+0.2597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                3495
_reflns_number_total             4455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2547.cif
_cod_data_source_block           I
_cod_database_code               2238110
_cod_database_fobs_code          2238110