4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3<i>H</i>),2''(3''<i>H</i>),4''(5''<i>H</i>)-trione benzene sesquisolvate
Li, Xiao-Fang; Feng, Ya-Qing; Shi, Da-Xin; Chen, Hong-Liang; Acta Crystallographica Section E 59 (2003) o1420–o1422; doi:10.1107/S1600536803018804

data_2203021
_publ_section_title
;4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-[1,3]thiazole-2(3<i>H</i>),2''(3''<i>H</i>),4''(5''<i>H</i>)-trione
 benzene sesquisolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1420
_journal_page_last               o1422
_journal_paper_doi               10.1107/S1600536803018804
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C22 H20 Cl N3 O3 S, 1.5C6 H6'
_chemical_formula_moiety         'C22 H20 Cl N3 O3 S, 1.5C6 H6'
_chemical_formula_sum            'C31 H29 Cl N3 O3 S'
_chemical_formula_weight         559.08
_chemical_name_systematic
;
4'-(4-Chlorophenyl)-3''-ethyl-1'-methyl-1H-indole-3-spiro-2'-pyrrolidine-
3'-spiro-5''-[1,3]thiazole-2(3H),2''(3''H),4''(5''H)-trione
benzene sesquisolvate
;
_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                 112.477(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.132(3)
_cell_length_b                   22.785(7)
_cell_length_c                   12.515(4)
_cell_measurement_reflns_used    886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.7
_cell_volume                     2933.2(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker,1997)'
_computing_data_reduction        'Bruker SAINT (Bruker,1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker,1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14461
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5070
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.125
_refine_ls_R_factor_gt           0.057
_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^)+(0.084P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.155
_reflns_number_gt                2701
_reflns_number_total             5070
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6172.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/c'
_cod_database_code               2203021
_cod_database_fobs_code          2203021