1'-Phenyl-2',3',5',6',7',7a'-hexahydroindan-2-spiro-2'-1<i>H</i>-pyrrolizine-3'-spiro-11'-indeno[1,2-<i>b</i>]quinoxaline-1,3-dione
D. Gayathri; P. G. Aravindan; D. Velmurugan; K. Ravikumar; A. R. Sureshbabu; Acta Crystallographica Section E 61 (2005) o3124–o3126; doi:10.1107/S1600536805027261

data_2207067
_publ_section_title
1'-Phenyl-2',3',5',6',7',7a'-hexahydroindan-2-spiro-2'-1<i>H</i>-pyrrolizine-3'-spiro-11'-indeno[1,2-<i>b</i>]quinoxaline-1,3-dione
_journal_coeditor_code           SJ6126
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3124
_journal_page_last               o3126
_journal_paper_doi               10.1107/S1600536805027261
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C35 H25 N3 O2'
_chemical_formula_moiety         'C35 H25 N3 O2'
_chemical_formula_sum            'C35 H25 N3 O2'
_chemical_formula_weight         519.58
_chemical_name_systematic
;
1'-Phenyl-2',3',5',6',7',7a'-hexahydroindan-2-spiro-2'-1H-pyrrolizidine-3'-
spiro-11'-indeno[1,2-b]quinoxaline-1,3-dione
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.415(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1149(14)
_cell_length_b                   12.4670(16)
_cell_length_c                   18.646(2)
_cell_measurement_reflns_used    2836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.30
_cell_volume                     2549.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28930
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0697P)^2^+0.4648P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                4851
_reflns_number_total             6030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6126.cif
_cod_data_source_block           I
_cod_original_cell_volume        2548.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207067
_cod_database_fobs_code          2207067