1-(4-Chlorophenyl)-8-(4-fluorophenyl)-4-[(<i>E</i>)-(4-fluorophenyl)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
N. Srinivasan; R. Sribala; R. Ranjithkumar; S. Perumal; R.V. Krishnakumar; Acta Crystallographica Section E 63 (2007) o4268–o4268; doi:10.1107/S1600536807048465

data_2215770
_publ_section_title
1-(4-Chlorophenyl)-8-(4-fluorophenyl)-4-[(<i>E</i>)-(4-fluorophenyl)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           BH2135
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4268
_journal_page_last               o4268
_journal_paper_doi               10.1107/S1600536807048465
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C33 H26 Cl F2 N3 O S'
_chemical_formula_moiety         'C33 H26 Cl F2 N3 O S'
_chemical_formula_sum            'C33 H26 Cl F2 N3 O S'
_chemical_formula_weight         586.08
_chemical_name_systematic
;
1-(4-Chlorophenyl)-8-(4-fluorophenyl)-4-[(<i>E</i>)-(4-
fluorophenyl)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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.0
_cell_angle_beta                 92.630(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.836(5)
_cell_length_b                   11.366(4)
_cell_length_c                   23.100(3)
_cell_measurement_reflns_used    5122
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     2842.0(17)
_computing_cell_refinement       'SAINT (Bruker--Nonius, 2004)'
_computing_data_collection       'APEXII (Bruker--Nonius, 2004)'
_computing_data_reduction        'SAINT (Bruker--Nonius, 2004)'
_computing_molecular_graphics    'PLUTON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa-APEX2 CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36502
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0498P)^2^+0.8797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                5384
_reflns_number_total             8394
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2135.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215770
_cod_database_fobs_code          2215770