Ethyl 5''-(2,6-dichlorophenyl)-1'-methyl-4-(1-naphthyl)-2,3''-dioxo-2,3,2'',3''-tetrahydro-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-thiazolo[3'',2''-<i>a</i>]pyrimidine-6''-carboxylate ethyl acetate hemisolvate
Li, Xiao-Fang; Feng, Ya-Qing; Chen, Hong-Liang; Shi, Da-Xin; Acta Crystallographica Section E 59 (2003) o1618–o1620; doi:10.1107/S1600536803021548

data_2202500
_publ_section_title
;Ethyl
 5''-(2,6-dichlorophenyl)-1'-methyl-4-(1-naphthyl)-2,3''-dioxo-2,3,2'',3''-tetrahydro-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-thiazolo[3'',2''-<i>a</i>]pyrimidine-6''-carboxylate
 ethyl acetate hemisolvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1618
_journal_page_last               o1620
_journal_paper_doi               10.1107/S1600536803021548
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C37 H30 Cl2 N4 O4 S , 0.5C4 H8 O2'
_chemical_formula_moiety         'C37 H30 Cl2 N4 O4 S , 0.5C4 H8 O2'
_chemical_formula_sum            'C39 H34 Cl2 N4 O5 S'
_chemical_formula_weight         741.66
_chemical_name_systematic
;
Ethyl
5''-(2,6-dichlorophenyl)-1'-methyl-4-(1-naphthyl)-2,3''-dioxo-
2,3,2'',3''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-
thiazolo[3'',2''-a]pyrimidine-6''-carboxylate ethyl acetate hemisolvate
;
_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
_cell_angle_beta                 104.415(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.879(8)
_cell_length_b                   31.062(12)
_cell_length_c                   11.129(5)
_cell_measurement_reflns_used    990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.60
_cell_measurement_theta_min      2.43
_cell_volume                     7325(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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Model 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  0.072
_diffrn_reflns_av_sigmaI/netI    0.124
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30794
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         14902
_refine_ls_number_restraints     390
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.169
_refine_ls_R_factor_gt           0.067
_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         0.170
_reflns_number_gt                6894
_reflns_number_total             14902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6268.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        7326(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202500