4'-(4-Methoxyphenyl)-1'-methyl-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. Poornachandran; R. Raghunathan; Acta Crystallographica Section E 63 (2007) o132–o134; doi:10.1107/S1600536806050823

data_2211765
_publ_section_title
4'-(4-Methoxyphenyl)-1'-methyl-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           CI2234
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o132
_journal_page_last               o134
_journal_paper_doi               10.1107/S1600536806050823
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C35 H34 N4 O3 S'
_chemical_formula_moiety         'C35 H34 N4 O3 S'
_chemical_formula_sum            'C35 H34 N4 O3 S'
_chemical_formula_weight         590.72
_chemical_name_systematic
;
4'-(4-Methoxyphenyl)-1'-methyl-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                70.300(2)
_cell_angle_beta                 65.1430(10)
_cell_angle_gamma                72.1790(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4338(7)
_cell_length_b                   11.9540(8)
_cell_length_c                   13.5843(11)
_cell_measurement_reflns_used    3460
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.7
_cell_volume                     1556.46(19)
_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 0.954
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18120
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0813P)^2^+0.2597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                5793
_reflns_number_total             7146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2234.cif
_cod_data_source_block           I
_cod_database_code               2211765
_cod_database_fobs_code          2211765