7''-Benzyl-9''-benzylidene-4'-[4-(dimethylamino)phenyl]-1'-methyl-5''-phenyl- 2'',3'',6'',7'',8'',9''-hexahydro-1<i>H</i>-indole-3(2<i>H</i>)-spiro-2'-pyrrolidine-3'-spiro-2''-pyrido[4,3-<i>d</i>]thiazolo[3,2-<i>a</i>]pyrimidine-2,2''-dione acetonitrile disolvate
Hu, Xiao-Fen; Feng, Ya-Qing; Su, Qi; Qiao, Kang-Jian; Acta Crystallographica Section E 61 (2005) o1830–o1832; doi:10.1107/S1600536805015485

data_2206072
_publ_section_title
;7''-Benzyl-9''-benzylidene-4'-[4-(dimethylamino)phenyl]-1'-methyl-5''-phenyl-
 2'',3'',6'',7'',8'',9''-hexahydro-1<i>H</i>-indole-3(2<i>H</i>)-spiro-2'-pyrrolidine-3'-spiro-2''-pyrido[4,3-<i>d</i>]thiazolo[3,2-<i>a</i>]pyrimidine-2,2''-dione
 acetonitrile disolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1830
_journal_page_last               o1832
_journal_paper_doi               10.1107/S1600536805015485
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C48 H44 N6 O2 S, 2C2 H3 N'
_chemical_formula_moiety         'C48 H44 N6 O2 S, 2C2 H3 N'
_chemical_formula_sum            'C52 H50 N8 O2 S'
_chemical_formula_weight         851.06
_chemical_melting_point          201
_chemical_name_systematic
;7"-Benzyl-9"-benzylidene-4'-[4-(dimethylamino)phenyl]-1'-methyl-5"-phenyl-
2",3",6",7",8",9"-hexahydro-1H-indole-3(2H)-spiro-2'-pyrrolidine-3'-spiro-2''-
pyrido[4,3-d]thiazolo[3,2-a]pyrimidine-2,2''-dione
 acetonitrile disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.559(2)
_cell_angle_beta                 74.392(2)
_cell_angle_gamma                77.313(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4130(14)
_cell_length_b                   13.1265(15)
_cell_length_c                   15.1590(18)
_cell_measurement_reflns_used    3369
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.26
_cell_volume                     2320.5(5)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11894
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker,1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0629P)^2^+1.1607P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                5109
_reflns_number_total             8127
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6088.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206072
_cod_database_fobs_code          2206072