{2-[(1<i>H</i>-Indol-3-ylmethylidene)amino]-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl}(phenyl)methanone
Kaur, Manpreet; Jasinski, Jerry P.; Yamuna, Thammarse S.; Yathirajan, H. S.; Byrappa, K.; Acta Crystallographica Section E 70 (2014) o501–o502; doi:10.1107/S1600536814006345

data_2239195
_publ_section_title
;
 {2-[(1<i>H</i>-Indol-3-ylmethylidene)amino]-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl}(phenyl)methanone
;
_journal_coeditor_code           BT6971
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o501
_journal_page_last               o502
_journal_paper_doi               10.1107/S1600536814006345
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C24 H20 N2 O S'
_chemical_formula_moiety         'C24 H20 N2 O S'
_chemical_formula_sum            'C24 H20 N2 O S'
_chemical_formula_weight         384.48
_chemical_name_common
{2-[(1<i>H</i>-Indol-3-ylmethylidene)amino]-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl}(phenyl)methanone
_chemical_name_systematic
{2-[(1<i>H</i>-Indol-3-ylmethylidene)amino]-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophen-3-yl}(phenyl)methanone
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 108.1709(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.66858(16)
_cell_length_b                   21.8200(4)
_cell_length_c                   10.41956(18)
_cell_measurement_reflns_used    6047
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4250
_cell_measurement_theta_min      4.0510
_cell_volume                     1872.56(6)
_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  'SHELXL2012 (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 0.999
_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  0.0394
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11535
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.400
_diffrn_reflns_theta_min         4.052
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.260
_refine_ls_abs_structure_details
;
Flack parameter determined using 2790 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.171(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6843
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0599P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                6396
_reflns_number_total             6843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6971sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1872.55(6)
_cod_database_code               2239195
_cod_database_fobs_code          2239195
_shelx_hkl_checksum              56395
_shelx_res_checksum              62747