<i>N</i>-(3-Chlorophenyl)-2-{[(1<i>E</i>)-(4-methylphenyl)methylene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Anilkumar, G. N.; Kokila, M. K.; Puttaraja; Mohan, S.; Majunath Shetty, K. S.; Acta Crystallographica Section E 61 (2005) o2841–o2843; doi:10.1107/S1600536805024773

data_2206721
_publ_section_title
<i>N</i>-(3-Chlorophenyl)-2-{[(1<i>E</i>)-(4-methylphenyl)methylene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
_journal_coeditor_code           HK6035
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2841
_journal_page_last               o2843
_journal_paper_doi               10.1107/S1600536805024773
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H21 Cl N2 O S'
_chemical_formula_moiety         'C23 H21 Cl N2 O S'
_chemical_formula_sum            'C23 H21 Cl N2 O S'
_chemical_formula_weight         408.93
_chemical_name_systematic
;
N-(3-Chlorophenyl)-2-{[(1E)-(4-methylphenyl)methylene]amino}-4,5,6,7-
tetrahydro-1-benzothiophene-3-carboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.854(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.828(3)
_cell_length_b                   19.652(6)
_cell_length_c                   13.086(4)
_cell_measurement_reflns_used    470
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.2
_cell_volume                     1989.1(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material
'PARST (Nardelli, 1995) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19713
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.4901P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                3209
_reflns_number_total             3711
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6035.cif
_cod_data_source_block           I
_cod_original_cell_volume        1989.2(11)
_cod_original_sg_symbol_Hall     '-P 2 y n'
_cod_original_sg_symbol_H-M      ' P 2 1/n'
_cod_database_code               2206721
_cod_database_fobs_code          2206721