4'-(4-Chlorophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-2''(1''<i>H</i>)-carbazole-1,3,3''(4''<i>H</i>)-trione
B. K. Satis Kumar; D. Gayathri; D. Velmurugan; K. Ravikumar; G. Periyasami; Acta Crystallographica Section E 62 (2006) o5075–o5077; doi:10.1107/S1600536806041596

data_2210885
_publ_section_title
4'-(4-Chlorophenyl)-1'-methylindan-2-spiro-2'-pyrrolidine-3'-spiro-2''(1''<i>H</i>)-carbazole-1,3,3''(4''<i>H</i>)-trione
_journal_coeditor_code           BI2078
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5075
_journal_page_last               o5077
_journal_paper_doi               10.1107/S1600536806041596
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C30 H23 Cl N2 O3'
_chemical_formula_moiety         'C30 H23 Cl N2 O3'
_chemical_formula_sum            'C30 H23 Cl N2 O3'
_chemical_formula_weight         494.95
_chemical_name_systematic
;4'-(4-Chlorophenyl)-1'-methyl-
indan-2-spiro-2'-pyrrolidine-3'-spiro-2''(1''H)-carbazole-1,3,3''(4''H)-trione
;
_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           SHELXL-97
_cell_angle_alpha                64.8560(10)
_cell_angle_beta                 82.5990(10)
_cell_angle_gamma                72.0730(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2044(6)
_cell_length_b                   11.5646(7)
_cell_length_c                   11.8815(7)
_cell_measurement_reflns_used    3655
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.89
_cell_volume                     1207.64(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13842
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0442
_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^)+(0.079P)^2^+0.2858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                4673
_reflns_number_total             5478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2078.cif
_cod_data_source_block           I
_cod_database_code               2210885
_cod_database_fobs_code          2210885