1'-Methyl-4',5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cycloheptapyrimidino[2,3-<i>b</i>]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1<i>H</i>-indole-2'',3(2<i>H</i>,3''<i>H</i>)-dione
D. Gayathri; D. Velmurugan; K. Ravikumar; M. Purvachandran; R. Raghunathan; Acta Crystallographica Section E 61 (2005) o3556–o3558; doi:10.1107/S1600536805031272

data_2207146
_publ_section_title
1'-Methyl-4',5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cycloheptapyrimidino[2,3-<i>b</i>]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1<i>H</i>-indole-2'',3(2<i>H</i>,3''<i>H</i>)-dione
_journal_coeditor_code           BT6750
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3556
_journal_page_last               o3558
_journal_paper_doi               10.1107/S1600536805031272
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C34 H32 N4 O2 S'
_chemical_formula_moiety         'C34 H32 N4 O2 S'
_chemical_formula_sum            'C34 H32 N4 O2 S'
_chemical_formula_weight         560.70
_chemical_name_systematic
;
1'-Methyl-4',5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-
cycloheptapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-
3''-1H-indole-2'',3(2H,3''H)-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           SHELXL-97
_cell_angle_alpha                96.240(10)
_cell_angle_beta                 108.270(10)
_cell_angle_gamma                107.140(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4830(10)
_cell_length_b                   12.1330(10)
_cell_length_c                   12.8700(10)
_cell_measurement_reflns_used    5673
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.71
_cell_volume                     1448.5(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  '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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16755
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'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          0.1166
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                5676
_reflns_number_total             6629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6750.cif
_cod_data_source_block           I
_cod_database_code               2207146
_cod_database_fobs_code          2207146