4-Benzylidene-2-methyl-11-phenyl-1,2,3,4,11,11a-hexahydropyrido[3,4-<i>c</i>][1,5]benzothiazepine
S. Athimoolam; R. Ranjith Kumar; R. Sayee Kannan; B. Sridhar; S. Asath Bahadur; Acta Crystallographica Section E 63 (2007) o4359–o4360; doi:10.1107/S1600536807049598

data_2216127
_publ_section_title
4-Benzylidene-2-methyl-11-phenyl-1,2,3,4,11,11a-hexahydropyrido[3,4-<i>c</i>][1,5]benzothiazepine
_journal_coeditor_code           SJ2372
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4359
_journal_page_last               o4360
_journal_paper_doi               10.1107/S1600536807049598
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H24 N2 S'
_chemical_formula_moiety         'C26 H24 N2 S'
_chemical_formula_sum            'C26 H24 N2 S'
_chemical_formula_weight         396.53
_chemical_melting_point          200
_chemical_name_systematic
4-Benzylidene-2-methyl-11-phenyl-1,2,3,4,11,11a-hexahydropyrido[3,4-<i>c</i>][1,5]benzothiazepine
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7545(6)
_cell_length_b                   15.5571(7)
_cell_length_c                   12.1496(6)
_cell_measurement_reflns_used    3953
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.36
_cell_volume                     2134.46(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL/PC (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL/PC (Bruker, 2000)'
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20269
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0483P)^2^+0.5835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                3313
_reflns_number_total             3763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2372.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216127
_cod_database_fobs_code          2216127