2a-(4-Chlorophenyl)-2-(2,5-dioxo-3-pyrazolin-1-yl)-4-phenyl-2,2a,3,4-tetrahydro-1<i>H</i>-azeto[2,1-<i>d</i>][1,5]benzothiazepin-1-one
Ping Zhang; Cai-Yun Du; Yuan Li; Acta Crystallographica Section E 62 (2006) o4249–o4250; doi:10.1107/S1600536806034295

data_2210557
_publ_section_title
2a-(4-Chlorophenyl)-2-(2,5-dioxo-3-pyrazolin-1-yl)-4-phenyl-2,2a,3,4-tetrahydro-1<i>H</i>-azeto[2,1-<i>d</i>][1,5]benzothiazepin-1-one
_journal_coeditor_code           CS2021
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4249
_journal_page_last               o4250
_journal_paper_doi               10.1107/S1600536806034295
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H19 Cl N2 O3 S'
_chemical_formula_moiety         'C27 H19 Cl N2 O3 S'
_chemical_formula_sum            'C27 H19 Cl N2 O3 S'
_chemical_formula_weight         486.95
_chemical_name_systematic
;
2a-(4-Chlorophenyl)-2-(2,5-dioxo-3-pyrazolin-1-yl)-4-phenyl-
2,2a,3,4-tetrahydro-1H-azeto[2,1-d][1,5]benzothiazepin-1-one
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 110.0410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3034(12)
_cell_length_b                   16.6438(16)
_cell_length_c                   12.2606(12)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.64
_cell_measurement_theta_min      3.02
_cell_volume                     2358.6(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f 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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12674
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0334P)^2^+1.0352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2966
_reflns_number_total             4157
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210557
_cod_database_fobs_code          2210557