1'-Methyl-4'-(1-naphthyl)-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-thiazolo[3,2-<i>a</i>]benzimidazole-2(3<i>H</i>),3''(2''<i>H</i>)-dione
Xiu-Ling Zhang; Ai-Zhen Liu; Mei-Fang Jin; Acta Crystallographica Section E 62 (2006) o2961–o2962; doi:10.1107/S1600536806022847

data_2209489
_publ_section_title
1'-Methyl-4'-(1-naphthyl)-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-thiazolo[3,2-<i>a</i>]benzimidazole-2(3<i>H</i>),3''(2''<i>H</i>)-dione
_journal_coeditor_code           EZ2005
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2961
_journal_page_last               o2962
_journal_paper_doi               10.1107/S1600536806022847
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C30 H22 N4 O2 S'
_chemical_formula_moiety         'C30 H22 N4 O2 S'
_chemical_formula_sum            'C30 H22 N4 O2 S'
_chemical_formula_weight         502.58
_chemical_melting_point          .507E-305
_chemical_name_systematic
;
1'-Methyl-4'-(1-naphthyl)-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-
thiazolo[3,2-a][1,3]benzimidazole-2(3H),3''(2''H)-dione
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.126(4)
_cell_length_b                   12.852(4)
_cell_length_c                   23.725(6)
_cell_measurement_reflns_used    4130
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.5
_cell_volume                     4917(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      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX 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  0.071
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24035
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.043
_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^)+(0.0527P)^2^+0.4279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                2725
_reflns_number_total             4331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2005.cif
_cod_data_source_block           I
_cod_database_code               2209489
_cod_database_fobs_code          2209489