Crystal structure of 2-(<i>p</i>-tolyl)-6-(trifluoromethyl)benzo[<i>b</i>]thiophene-3-carbonitrile
Sandhya, N. C.; Naveen, S.; Lokanath, N. K.; Ananda, S.; Acta Crystallographica Section E 71 (2015) o382–; doi:10.1107/S2056989015008671

data_2240706
_publ_section_title
;
 Crystal structure of
 2-(<i>p</i>-tolyl)-6-(trifluoromethyl)benzo[<i>b</i>]thiophene-3-carbonitrile
;
_journal_coeditor_code           HB7416
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o382
_journal_paper_doi               10.1107/S2056989015008671
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H10 F3 N S'
_chemical_formula_moiety         'C17 H10 F3 N S'
_chemical_formula_sum            'C17 H10 F3 N S'
_chemical_formula_weight         317.33
_chemical_name_systematic
;
2-(<i>p</i>-Tolyl)-6-(trifluoromethyl)benzo[<i>b</i>]thiophene-3-carbonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.817(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7576(5)
_cell_length_b                   14.5343(6)
_cell_length_c                   7.1353(3)
_cell_measurement_reflns_used    2316
_cell_measurement_temperature    293
_cell_measurement_theta_max      64.66
_cell_measurement_theta_min      6.44
_cell_volume                     1425.03(10)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7045
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.66
_diffrn_reflns_theta_max         64.66
_diffrn_reflns_theta_min         6.44
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  0.598
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'block '
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0726P)^2^+0.2459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                1860
_reflns_number_total             2316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7416sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240706
_cod_database_fobs_code          2240706