4'-(2,4-Dichlorophenyl)-1'-methyl-2,3,2'',3''-tetrahydro-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(1,3-benzimidazo[2,1-<i>b</i>]thiazole)-2,3''-dione
Li, Xiao-Fang; Feng, Ya-Qing; Shi, Da-Xin; Chen, Hong-Liang; Acta Crystallographica Section E 59 (2003) o1405–o1406; doi:10.1107/S1600536803018610

data_2202802
_publ_section_title
4'-(2,4-Dichlorophenyl)-1'-methyl-2,3,2'',3''-tetrahydro-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(1,3-benzimidazo[2,1-<i>b</i>]thiazole)-2,3''-dione
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1405
_journal_page_last               o1406
_journal_paper_doi               10.1107/S1600536803018610
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C26 H18 Cl2 N4 O2 S'
_chemical_formula_moiety         'C26 H18 Cl2 N4 O2 S'
_chemical_formula_sum            'C26 H18 Cl2 N4 O2 S'
_chemical_formula_weight         521.40
_chemical_melting_point          .502E-305
_chemical_name_systematic
;
4'-(2,4-Dichlorophenyl)-1'-methyl-2,3,2'',3''-tetrahydro-1H-indole-
3-spiro-2'-pyrrolidine-3'-spiro-2''-(1,3-benzimidazo[2,1-b]thiazole)-
2,3''-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.673(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.209(6)
_cell_length_b                   11.107(5)
_cell_length_c                   17.248(8)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.37
_cell_volume                     2382.8(19)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13265
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0499
_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^)+(0.084P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                3385
_reflns_number_total             4889
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6283.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202802
_cod_database_fobs_code          2202802