[2-(Benzylideneamino)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl](phenyl)methanone
Kaur, Manpreet; Jasinski, Jerry P.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Byrappa, K.; Acta Crystallographica Section E 70 (2014) o507–o508; doi:10.1107/S1600536814006679

data_2239302
_publ_section_title
;
 [2-(Benzylideneamino)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl](phenyl)methanone
;
_journal_coeditor_code           ZS2292
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o507
_journal_page_last               o508
_journal_paper_doi               10.1107/S1600536814006679
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H19 N O S'
_chemical_formula_moiety         'C22 H19 N O S'
_chemical_formula_sum            'C22 H19 N O S'
_chemical_formula_weight         345.44
_chemical_name_systematic
'[2-(Benzylideneamino)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl](phenyl)methanone'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.8913(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.78760(16)
_cell_length_b                   14.0091(3)
_cell_length_c                   14.4120(2)
_cell_measurement_reflns_used    6837
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.5060
_cell_measurement_theta_min      3.9140
_cell_volume                     1767.75(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (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  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Agilent Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22680
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         32.896
_diffrn_reflns_theta_min         2.996
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       irregular
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         6047
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0485P)^2^+0.5445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                4745
_reflns_number_total             6047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2292sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1767.75(5)
_cod_database_code               2239302
_cod_database_fobs_code          2239302
_shelx_hkl_checksum              82603
_shelx_res_checksum              42955