1'-Methyl-4'-(2,4-dichlorophenyl)-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-(thiazolo[3,2-<i>b</i>][1,2,4]triazole)-2,6''(3<i>H</i>,5''<i>H</i>)-dione
Li, Xiao-Fang; Feng, Ya-Qing; Gao, Bo; You, Xu-Dong; Acta Crystallographica Section E 59 (2003) o1810–o1811; doi:10.1107/S1600536803023687

data_2202715
_publ_section_title
1'-Methyl-4'-(2,4-dichlorophenyl)-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-(thiazolo[3,2-<i>b</i>][1,2,4]triazole)-2,6''(3<i>H</i>,5''<i>H</i>)-dione
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1810
_journal_page_last               o1811
_journal_paper_doi               10.1107/S1600536803023687
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C21 H15 Cl2 N5 O2 S'
_chemical_formula_moiety         'C21 H15 Cl2 N5 O2 S'
_chemical_formula_sum            'C21 H15 Cl2 N5 O2 S'
_chemical_formula_weight         472.34
_chemical_melting_point          .495E-305
_chemical_name_systematic
;
1'-Methyl-4'-(2,4-dichlorophenyl)-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-
5''-(thiazolo[3,2-b][1,2,4]triazole)-2,6''(3H,5''H)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.369(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.130(6)
_cell_length_b                   6.357(2)
_cell_length_c                   17.394(5)
_cell_measurement_reflns_used    886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      3.20
_cell_volume                     2112.4(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11420
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4299
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0466
_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         0.1193
_reflns_number_gt                2878
_reflns_number_total             4299
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6119.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_cell_volume        2112.6(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202715
_cod_database_fobs_code          2202715