8-(2-Chlorophenyl)-1-(4-chlorophenyl)-4-[(<i>E</i>)-(2-chlorophenyl)methylidene]-6-methyl-4,5,6,7,7a,8-hexahydro-1,2,4-oxadiazolo[5,4-<i>d</i>]pyrido[3,4-<i>c</i>][1,5]benzothiazepine
Swamy, V. Rajni; Periathai, R. Sudha; Rajagopal, K.; Krishnakumar, R. V.; Srinivasan, N.; Acta Crystallographica Section E 66 (2010) o1119–; doi:10.1107/S1600536810013309

data_2225932
_publ_section_title
;
 8-(2-Chlorophenyl)-1-(4-chlorophenyl)-4-[(<i>E</i>)-(2-chlorophenyl)methylidene]-6-methyl-4,5,6,7,7a,8-hexahydro-1,2,4-oxadiazolo[5,4-<i>d</i>]pyrido[3,4-<i>c</i>][1,5]benzothiazepine
;
_journal_coeditor_code           NC2178
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1119
_journal_paper_doi               10.1107/S1600536810013309
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C33 H26 Cl3 N3 O S'
_chemical_formula_moiety         'C33 H26 Cl3 N3 O S'
_chemical_formula_sum            'C33 H26 Cl3 N3 O S'
_chemical_formula_weight         618.98
_chemical_name_systematic
;
8-(2-Chlorophenyl)-1-(4-chlorophenyl)-4-[(<i>E</i>)-(2-
chlorophenyl)methylidene]-6-methyl-4,5,6,7,7a,8-hexahydro-
1,2,4-oxadiazolo[5,4-<i>d</i>]pyrido[3,4-<i>c</i>][1,5]benzothiazepine
;
_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                78.87(2)
_cell_angle_beta                 86.89(3)
_cell_angle_gamma                78.29(2)
_cell_formula_units_Z            2
_cell_length_a                   11.015(3)
_cell_length_b                   11.758(4)
_cell_length_c                   11.988(4)
_cell_measurement_reflns_used    4125
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     1491.5(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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    0.0229
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42055
_diffrn_reflns_theta_full        32.97
_diffrn_reflns_theta_max         32.97
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         11096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0605P)^2^+0.6302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                7867
_reflns_number_total             11096
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2178.cif
_cod_data_source_block           I
_cod_database_code               2225932
_cod_database_fobs_code          2225932