5''-Benzylidene-1''-methyl-4',5'-diphenyl-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-3''-piperidine-2,4''-dione
B. Ravi Kumar; S. Pandiarajan; V. Ramakrishnan; R. Ranjith Kumar; S. Perumal; Acta Crystallographica Section E 63 (2007) o3221–o3221; doi:10.1107/S1600536807025822

data_2214394
_publ_section_title
5''-Benzylidene-1''-methyl-4',5'-diphenyl-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-3''-piperidine-2,4''-dione
_journal_coeditor_code           SJ2320
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3221
_journal_page_last               o3221
_journal_paper_doi               10.1107/S1600536807025822
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C35 H31 N3 O2'
_chemical_formula_moiety         'C35 H31 N3 O2'
_chemical_formula_sum            'C35 H31 N3 O2'
_chemical_formula_weight         525.63
_chemical_name_systematic
;
5''-Benzylidene-1''-methyl-4',5'-diphenyl-1H-indole-3-spiro-2'-pyrrolidine-\
3'-spiro-3''-piperidine-2,4''-dione
;
_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           SHELXTL/PC
_cell_angle_alpha                80.76(4)
_cell_angle_beta                 80.31(2)
_cell_angle_gamma                72.71(5)
_cell_formula_units_Z            2
_cell_length_a                   10.194(4)
_cell_length_b                   10.681(5)
_cell_length_c                   15.352(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.68
_cell_measurement_theta_min      9.12
_cell_volume                     1562.4(13)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius MACH3 sealed-tube'
_diffrn_measurement_method       \w/2\q
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6511
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9675
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0742P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                2506
_reflns_number_total             5494
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2320.cif
_cod_data_source_block           I
_cod_database_code               2214394