1'-Benzyl-4,4''-bis(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1''-methyl-4,5-dihydroisoxazole-5-spiro-3'-piperidine-5'-spiro-3''-pyrrolidine-2''-spiro-3'''-indoline-2''',4'-dione
Hou, Yongjiang; Acta Crystallographica Section E 66 (2010) o139–; doi:10.1107/S1600536809053276

data_2224835
_publ_section_title
1'-Benzyl-4,4''-bis(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1''-methyl-4,5-dihydroisoxazole-5-spiro-3'-piperidine-5'-spiro-3''-pyrrolidine-2''-spiro-3'''-indoline-2''',4'-dione
_journal_coeditor_code           ZS2026
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o139
_journal_paper_doi               10.1107/S1600536809053276
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C43 H34 Cl4 N4 O3'
_chemical_formula_moiety         'C43 H34 Cl4 N4 O3'
_chemical_formula_sum            'C43 H34 Cl4 N4 O3'
_chemical_formula_weight         796.54
_chemical_melting_point          515
_chemical_name_systematic
;
1'-Benzyl-4,4''-bis(4-chlorophenyl)-3-(2,6-dichlorophenyl)-1''-methyl-4,5-
dihydroisoxazole-5-spiro-3'-piperidine-5'-spiro-3''-pyrrolidine-2''-
spiro-3'''-indoline-2''',4'-dione
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.588(5)
_cell_length_b                   8.8028(18)
_cell_length_c                   33.195(7)
_cell_measurement_reflns_used    8065
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      72.7146
_cell_measurement_theta_min      27.5591
_cell_volume                     7477(3)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2001)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2001)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2001)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 11.11
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
'Rigaku Saturn CCD area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            35641
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         72.71
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.258
_exptl_absorpt_correction_T_max  0.5916
_exptl_absorpt_correction_T_min  0.3707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.654
_refine_ls_abs_structure_details 'Flack (1983), 4589 Friedel pairs'
_refine_ls_abs_structure_Flack   0.187(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         12162
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0763P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                10126
_reflns_number_total             12162
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2026.cif
_cod_data_source_block           I
_cod_database_code               2224835
_cod_database_fobs_code          2224835