{2-[(4-Nitrobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}(phenyl)methanone
Kaur, Manpreet; Jasinski, Jerry P.; Kavitha, Channappa N.; Yathirajan, H. S.; Byrappa, K.; Acta Crystallographica Section E 70 (2014) o738–o739; doi:10.1107/S1600536814012185

data_2239609
_publ_section_title
;
 {2-[(4-Nitrobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}(phenyl)methanone
;
_journal_coeditor_code           TK5318
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o738
_journal_page_last               o739
_journal_paper_doi               10.1107/S1600536814012185
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H18 N2 O3 S'
_chemical_formula_moiety         'C22 H18 N2 O3 S'
_chemical_formula_sum            'C22 H18 N2 O3 S'
_chemical_formula_weight         390.44
_chemical_name_common
{2-[(4-Nitrobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}(phenyl)methanone
_chemical_name_systematic
{2-[(4-Nitrobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophen-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   mixed
_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                 91.285(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.61595(13)
_cell_length_b                   17.6844(4)
_cell_length_c                   11.7068(3)
_cell_measurement_reflns_used    3146
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4230
_cell_measurement_theta_min      4.5310
_cell_volume                     955.39(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.993
_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  0.0268
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6206
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.083
_diffrn_reflns_theta_min         3.777
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       irregular
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.185
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 764 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.028(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2781
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0608P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                2610
_reflns_number_total             2781
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5318sup1.cif
_cod_data_source_block           I
_cod_database_code               2239609
_cod_database_fobs_code          2239609