1'-Benzyl-3-(2,6-dichlorophenyl)-1''-methyl-4,4''-diphenyloxazole-5(4<i>H</i>)-spiro-3'-piperidine-5'-spiro-3''-pyrrolidine-2''-spiro-3'''-1<i>H</i>-indole-2'''(3'''<i>H</i>),4'-dione benzene hemisolvate
Li, Xiao-Fang; Feng, Ya-Qing; Hu, Xiao-Fen; Xu, Mian; Acta Crystallographica Section E 59 (2003) o1280–o1282; doi:10.1107/S1600536803015423

data_2202891
_publ_section_title
;1'-Benzyl-3-(2,6-dichlorophenyl)-1''-methyl-4,4''-diphenyloxazole-5(4<i>H</i>)-spiro-3'-piperidine-5'-spiro-3''-pyrrolidine-2''-spiro-3'''-1<i>H</i>-indole-2'''(3'''<i>H</i>),4'-dione
 benzene hemisolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1280
_journal_page_last               o1282
_journal_paper_doi               10.1107/S1600536803015423
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C43 H36 Cl2 N4 O3, 0.5C6 H6'
_chemical_formula_moiety         'C43 H36 Cl2 N4 O3, 0.5C6 H6'
_chemical_formula_sum            'C46 H39 Cl2 N4 O3'
_chemical_formula_weight         766.71
_chemical_name_systematic
;
3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-
spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-
4-phenyl-isoxazoline
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.937(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.005(7)
_cell_length_b                   12.611(4)
_cell_length_c                   17.986(6)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      2.38
_cell_volume                     3877(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,1997)'
_computing_data_reduction        'SAINT (Bruker,1997)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker 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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15867
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.084P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                3692
_reflns_number_total             6770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6032.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202891
_cod_database_fobs_code          2202891