Crystal structure of <i>N</i>-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, H. S.; Yamuna, Thammarse S.; Byrappa, K.; Acta Crystallographica Section E 70 (2014) o951–o952; doi:10.1107/S1600536814016948

data_2239869
_publ_section_title
;
 Crystal structure of
 <i>N</i>-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
;
_journal_coeditor_code           HB7258
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o951
_journal_page_last               o952
_journal_paper_doi               10.1107/S1600536814016948
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H19 N O2 S'
_chemical_formula_moiety         'C22 H19 N O2 S'
_chemical_formula_sum            'C22 H19 N O2 S'
_chemical_formula_weight         361.44
_chemical_name_systematic
;
<i>N</i>-(3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.150(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5223(4)
_cell_length_b                   6.23222(15)
_cell_length_c                   22.2941(6)
_cell_measurement_reflns_used    5029
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.50
_cell_measurement_theta_min      4.14
_cell_volume                     1804.67(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11346
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.232
_diffrn_reflns_theta_min         4.129
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Agilent, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       rod
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0622P)^2^+0.3587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                3049
_reflns_number_total             3467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7258sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1804.66(9)
_cod_database_code               2239869
_cod_database_fobs_code          2239869
_shelx_hkl_checksum              25750
_shelx_res_checksum              14060