Crystal structure of 3'-(1<i>H</i>-indole-3-carbonyl)-1'-methyl-2-oxo-4'-(4-oxo-4<i>H</i>-chromen-3-yl)spiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile
Savithri, M. P.; Raja, R.; Kathirvelan, D.; Reddy, B. S. R.; SubbiahPandi, A.; Acta Crystallographica Section E 71 (2015) o898–o899; doi:10.1107/S2056989015020174

data_2241263
_publ_section_title
;
 Crystal structure of
 3'-(1<i>H</i>-indole-3-carbonyl)-1'-methyl-2-oxo-4'-(4-oxo-4<i>H</i>-chromen-3-yl)spiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile
;
_journal_coeditor_code           SU5215
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o898
_journal_page_last               o899
_journal_paper_doi               10.1107/S2056989015020174
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C31 H22 N4 O4'
_chemical_formula_moiety         'C31 H22 N4 O4'
_chemical_formula_sum            'C31 H22 N4 O4'
_chemical_formula_weight         514.53
_chemical_name_systematic
3'-(1<i>H</i>-Indole-3-carbonyl)-1'-methyl-2-oxo-4'-(4-oxo-4<i>H</i>-chromen-3-yl)spiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.603(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0401(5)
_cell_length_b                   14.9139(6)
_cell_length_c                   13.7161(5)
_cell_measurement_reflns_used    4241
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.83
_cell_volume                     2462.60(17)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16591
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0575P)^2^+1.2814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                3234
_reflns_number_total             4341
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5215sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2462.60(16)
_cod_original_sg_symbol_Hall     '-P 2ybn'
_cod_original_sg_symbol_H-M      'P  21/n'
_cod_database_code               2241263
_cod_database_fobs_code          2241263