4-Hydroxy-3-(1'-methyl-2-oxo-4'-phenylspiro[indoline-3,2'-pyrrolidine]-3'-ylcarbonyl)quinolin-2(1<i>H</i>)-one
Revathi, K.; Sankaran, M.; Ramesh, P.; Mohan, P. S.; Ponnuswamy, M. N.; Acta Crystallographica Section E 66 (2010) o952–; doi:10.1107/S1600536810010500

data_2225472
_publ_section_title
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 4-Hydroxy-3-(1'-methyl-2-oxo-4'-phenylspiro[indoline-3,2'-pyrrolidine]-3'-ylcarbonyl)quinolin-2(1<i>H</i>)-one
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_journal_coeditor_code           CI5061
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o952
_journal_paper_doi               10.1107/S1600536810010500
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C28 H23 N3 O4'
_chemical_formula_sum            'C28 H23 N3 O4'
_chemical_formula_weight         465.49
_chemical_name_systematic
4-Hydroxy-3-(1'-methyl-2-oxo-4'-phenylspiro[indoline-3,2'-pyrrolidine]-3-ylcarbonyl)quinolin-2(1<i>H</i>)-one
_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                69.1110(10)
_cell_angle_beta                 72.044(2)
_cell_angle_gamma                66.4100(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6918(3)
_cell_length_b                   11.0258(3)
_cell_length_c                   12.9663(4)
_cell_measurement_reflns_used    1865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.71
_cell_volume                     1163.93(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21655
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.2023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                4635
_reflns_number_total             5795
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5061.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 
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_cod_database_code               2225472
_cod_database_fobs_code          2225472