1'-(2-Chlorophenyl)-5,6,5',6',7',7a'-hexahydro-1'<i>H</i>,1''<i>H</i>-dispiro[imidazo[2,1-<i>b</i>][1,3]thiazole-2,2'-pyrrolizine-3'(2'<i>H</i>),3''-indole]-2'',3(2<i>H</i>,3''<i>H</i>)-dione
Liao, Bo; Zheng, Aiting; Liu, Bin; Acta Crystallographica Section E 66 (2010) o852–; doi:10.1107/S1600536810009323

data_2225572
_publ_section_title
;
 1'-(2-Chlorophenyl)-5,6,5',6',7',7a'-hexahydro-1'<i>H</i>,1''<i>H</i>-dispiro[imidazo[2,1-<i>b</i>][1,3]thiazole-2,2'-pyrrolizine-3'(2'<i>H</i>),3''-indole]-2'',3(2<i>H</i>,3''<i>H</i>)-dione
;
_journal_coeditor_code           HB5356
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o852
_journal_paper_doi               10.1107/S1600536810009323
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H21 Cl N4 O2 S'
_chemical_formula_moiety         'C24 H21 Cl N4 O2 S'
_chemical_formula_sum            'C24 H21 Cl N4 O2 S'
_chemical_formula_weight         464.96
_chemical_name_systematic
;1'-(2-Chlorophenyl)-5,6,5',6',7',7a'-hexahydro-1'<i>H</i>,1''<i>H</i>-
dispiro[imidazo[2,1-<i>b</i>][1,3]thiazole-2,2'-pyrrolizine-
3'(2'<i>H</i>),3''-indole]-2'',3(2<i>H</i>,3''<i>H</i>)-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                78.984(7)
_cell_angle_beta                 81.867(10)
_cell_angle_gamma                81.718(11)
_cell_formula_units_Z            2
_cell_length_a                   8.6798(18)
_cell_length_b                   11.078(2)
_cell_length_c                   11.372(2)
_cell_measurement_reflns_used    2350
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      67.5
_cell_measurement_theta_min      21.5
_cell_volume                     1054.8(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21105
_diffrn_reflns_theta_full        67.75
_diffrn_reflns_theta_max         72.06
_diffrn_reflns_theta_min         3.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.784
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.531
_refine_ls_extinction_coef       0.0128(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0802P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                3512
_reflns_number_total             3986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5356.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 
;
_cod_original_cell_volume        1054.8(4)
_cod_database_code               2225572
_cod_database_fobs_code          2225572