<i>N</i>-(2-Chlorophenyl)-2-{[(1<i>E</i>)-(4-methoxyphenyl)methylene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Anilkumar, G. N.; Kokila, M. K.; Puttaraja; Mohan, S.; Manjunath Shetty, K. S.; Acta Crystallographica Section E 61 (2005) o3038–o3040; doi:10.1107/S1600536805026413

data_2206722
_publ_section_title
<i>N</i>-(2-Chlorophenyl)-2-{[(1<i>E</i>)-(4-methoxyphenyl)methylene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
_journal_coeditor_code           HK6036
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3038
_journal_page_last               o3040
_journal_paper_doi               10.1107/S1600536805026413
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H21 Cl N2 O2 S'
_chemical_formula_moiety         'C23 H21 Cl N2 O2 S'
_chemical_formula_sum            'C23 H21 Cl N2 O2 S'
_chemical_formula_weight         424.93
_chemical_name_systematic
;
N-(2-Chlorophenyl)-2-{[(1E)-(4-methoxyphenyl)methylene]amino}-4,5,6,7-
tetrahydro-1-benzothiophene-3-carboxamide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.727(3)
_cell_length_b                   10.2755(13)
_cell_length_c                   8.2037(11)
_cell_measurement_reflns_used    470
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.01
_cell_volume                     2084.4(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\y 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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16016
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.249
_refine_ls_abs_structure_details 'Flack (1983), with 2009 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3866
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.7356P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                3126
_reflns_number_total             3866
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6036.cif
_cod_data_source_block           I
_cod_database_code               2206722
_cod_database_fobs_code          2206722