<i>N</i>-(<i>X</i>-Methylphenyl)-2-{(<i>Z</i>)-[(2,3,4-trimethoxyphenyl)methylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, where <i>X</i> = 2 and 3
Darshan, Govindaiah; Vasu; Chopra, Deepak; Saravanan, Janardhanan; Acta Crystallographica Section C 66 (2010) o571–o574; doi:10.1107/S0108270110040448

data_2017876
_publ_section_title
;
 <i>N</i>-(<i>X</i>-Methylphenyl)-2-{(<i>Z</i>)-[(2,3,4-trimethoxyphenyl)methylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide,
 where <i>X</i> = 2 and 3
;
_journal_coeditor_code           BI3001
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o571
_journal_page_last               o574
_journal_paper_doi               10.1107/S0108270110040448
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H28 N2 O4 S'
_chemical_formula_moiety         'C26 H28 N2 O4 S'
_chemical_formula_sum            'C26 H28 N2 O4 S'
_chemical_formula_weight         464.57
_chemical_name_systematic
;
<i>N</i>-(3-Methylphenyl)-2-{(<i>Z</i>)-[(2,3,4-\
trimethoxyphenyl)methylidene]amino}-4,5,6,7-tetrahydro-\
1-benzothiophene-3-carboxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                70.790(3)
_cell_angle_beta                 76.059(3)
_cell_angle_gamma                78.143(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7346(17)
_cell_length_b                   10.187(2)
_cell_length_c                   14.253(3)
_cell_measurement_reflns_used    677
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.4
_cell_volume                     1151.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>,
1993)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9094
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.199
_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     321
_refine_ls_number_reflns         4468
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0636P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                3431
_reflns_number_total             4468
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3001.cif
_cod_data_source_block           I
_cod_database_code               2017876