<i>rac</i>-(4<i>R</i>,17<i>S</i>,18<i>R</i>,26<i>R</i>)-Ethyl 4'-methoxycarbonyl-5''-(4-methoxyphenyl)-1'-methyl-2,3''-dioxo-2'',3''-dihydroindoline-3-spiro-2'-pyrrolidine-3'-spiro-2''-thiazolo[3,2-<i>a</i>]pyrimidine-6''-carboxylate
Hou, Zhao-Hui; Zhou, Ning-Bo; He, Bin-Hong; Li, Xiao-Fang; Acta Crystallographica Section E 65 (2009) o398–; doi:10.1107/S160053680900261X

data_2220763
_publ_section_title
;<i>rac</i>-(4<i>R</i>,17<i>S</i>,18<i>R</i>,26<i>R</i>)-Ethyl
 4'-methoxycarbonyl-5''-(4-methoxyphenyl)-1'-methyl-2,3''-dioxo-2'',3''-dihydroindoline-3-spiro-2'-pyrrolidine-3'-spiro-2''-thiazolo[3,2-<i>a</i>]pyrimidine-6''-carboxylate
;
_journal_coeditor_code           DN2427
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o398
_journal_paper_doi               10.1107/S160053680900261X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C30 H30 N4 O7 S'
_chemical_formula_moiety         'C30 H30 N4 O7 S'
_chemical_formula_sum            'C30 H30 N4 O7 S'
_chemical_formula_weight         590.64
_chemical_name_systematic
;<i>rac</i>-(4<i>R</i>,17<i>S</i>,18<i>R</i>,26<i>R</i>)-Ethyl
4'-methoxycarbonyl-5''-(4-methoxyphenyl)-1'-methyl-2,3''-dioxo-2'',3''-
dihydroindoline-3-spiro-2'-pyrrolidine-3'-spiro-2''-thiazolo[3,2-a]pyrimidine-
6''-carboxylate
;
_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                98.06(3)
_cell_angle_beta                 107.36(3)
_cell_angle_gamma                101.00(3)
_cell_formula_units_Z            2
_cell_length_a                   9.944(2)
_cell_length_b                   11.389(2)
_cell_length_c                   13.417(3)
_cell_measurement_reflns_used    4258
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.880
_cell_measurement_theta_min      1.824
_cell_volume                     1391.8(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10220
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0589P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                3700
_reflns_number_total             4881
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2427.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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2220763
_cod_database_fobs_code          2220763