6-Methyl-<i>N</i>-(4-methoxyphenyl)-2-[(<i>E</i>)-(4-methylphenyl)methyleneamino]-4,5,6,7-tetrahydrothieno[2,3-<i>c</i>]pyridine-3-carboxamide
Anilkumar, G. N.; Kokila, M. K.; Puttaraja; Mohan, S.; Saravanan, J.; Acta Crystallographica Section E 64 (2008) o1258–; doi:10.1107/S1600536808017236

data_2218718
_publ_section_title
6-Methyl-<i>N</i>-(4-methoxyphenyl)-2-[(<i>E</i>)-(4-methylphenyl)methyleneamino]-4,5,6,7-tetrahydrothieno[2,3-<i>c</i>]pyridine-3-carboxamide
_journal_coeditor_code           HG2409
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1258
_journal_paper_doi               10.1107/S1600536808017236
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C24 H25 N3 O2 S'
_chemical_formula_moiety         'C24 H25 N3 O2 S'
_chemical_formula_sum            'C24 H25 N3 O2 S'
_chemical_formula_weight         419.53
_chemical_name_systematic
;
6-Methyl-<i>N</i>-(4-methoxyphenyl)-2-[(E)-(4-methylphenyl)methyleneamino]-
4,5,6,7-tetrahydrothieno[2,3-<i>c</i>]pyridine-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.375(2)
_cell_angle_beta                 94.789(3)
_cell_angle_gamma                96.121(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3905(11)
_cell_length_b                   9.9883(13)
_cell_length_c                   12.9549(17)
_cell_measurement_reflns_used    380
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      1.6
_cell_volume                     1075.2(2)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'PARST (Nardelli, 1995) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0675
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10653
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0849
_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^)+(0.0919P)^2^+0.1278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                2633
_reflns_number_total             3967
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2409.cif
_cod_data_source_block           I
_cod_database_code               2218718
_cod_database_fobs_code          2218718