1''-Benzyl-5''-benzylidene-1'-methyl-4'-phenyl-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-3''-piperidine-2(3<i>H</i>),3''-dione
Li, Xiao-Fang; Feng, Ya-Qing; Hu, Xiao-Fen; Xu, Mian; Acta Crystallographica Section E 59 (2003) o711–o712; doi:10.1107/S1600536803008985

data_2202135
_publ_section_title
1''-Benzyl-5''-benzylidene-1'-methyl-4'-phenyl-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-3''-piperidine-2(3<i>H</i>),3''-dione
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o711
_journal_page_last               o712
_journal_paper_doi               10.1107/S1600536803008985
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C36 H33 N3 O2'
_chemical_formula_moiety         'C36 H33 N3 O2'
_chemical_formula_sum            'C36 H33 N3 O2'
_chemical_formula_weight         539.65
_chemical_name_systematic
;
1''-Benzyl-5''-benzylidene-1'-methyl-4'-phenyl-1H-indole-3-spiro-2'-
pyrrolidine-3'-spiro-3''-piperidine-2(3H),3''-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'
_cell_angle_alpha                102.027(7)
_cell_angle_beta                 92.423(7)
_cell_angle_gamma                100.637(7)
_cell_formula_units_Z            2
_cell_length_a                   8.535(3)
_cell_length_b                   11.441(4)
_cell_length_c                   15.682(6)
_cell_measurement_reflns_used    715
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.51
_cell_volume                     1466.8(9)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7663
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0632
_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^)+(0.084P)^2^P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                2883
_reflns_number_total             5152
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6240.cif
_cod_data_source_block           I
_cod_original_cell_volume        1466.8(10)
_cod_database_code               2202135
_cod_database_fobs_code          2202135