1'-Methyl-3',5''-diphenyl-6'',7'',8'',9'',10'',11''-hexahydro-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-4'-spiro-2''-5''<i>H</i>-cycloocteno[1,2-<i>d</i>]thiazolo[3,2-<i>a</i>]pyrimidine-2,3''(3<i>H</i>,2''<i>H</i>)-dione
S. Selvanayagam; B. Priyalakshmi; D. Velmurugan; K. Ravikumar; M. Poornachandran; Acta Crystallographica Section E 62 (2006) o5554–o5556; doi:10.1107/S1600536806044424

data_2211317
_publ_section_title
1'-Methyl-3',5''-diphenyl-6'',7'',8'',9'',10'',11''-hexahydro-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-4'-spiro-2''-5''<i>H</i>-cycloocteno[1,2-<i>d</i>]thiazolo[3,2-<i>a</i>]pyrimidine-2,3''(3<i>H</i>,2''<i>H</i>)-dione
_journal_coeditor_code           CF2062
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5554
_journal_page_last               o5556
_journal_paper_doi               10.1107/S1600536806044424
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C35 H34 N4 O2 S'
_chemical_formula_moiety         'C35 H34 N4 O2 S'
_chemical_formula_sum            'C35 H34 N4 O2 S'
_chemical_formula_weight         574.72
_chemical_name_systematic
;
1'-Methyl-3',5''-diphenyl-5'',6'',7'',8'',9'',10'',11''1H-indole-3-spiro-
2'-pyrrolidine-4'-spiro-2''-cycloocteno[1,2-d]thiazolo[3,2-a]pyrimidine-
2,3''-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                95.2590(10)
_cell_angle_beta                 109.1330(10)
_cell_angle_gamma                108.6040(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6368(8)
_cell_length_b                   12.1783(9)
_cell_length_c                   13.1467(10)
_cell_measurement_reflns_used    6008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.19
_cell_volume                     1487.79(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and 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 0.996
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'Bruker SMART APEX'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0264
_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            17008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.3938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                5455
_reflns_number_total             6766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2062.cif
_cod_data_source_block           I
_cod_database_code               2211317
_cod_database_fobs_code          2211317