4'-(1<i>H</i>-Imidazol-2-yl)-3'-[(1<i>H</i>-indol-3-yl)carbonyl]-1'-methyl-2-oxospiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile 0.15-hydrate
Inglebert, S. Antony; Arun, Yuvaraj; Sethusankar, K.; Perumal, Paramasivam T.; Acta Crystallographica Section E 69 (2013) o1481–; doi:10.1107/S1600536813023246

data_2238544
_publ_section_title
;
 4'-(1<i>H</i>-Imidazol-2-yl)-3'-[(1<i>H</i>-indol-3-yl)carbonyl]-1'-methyl-2-oxospiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile
 0.15-hydrate
;
_journal_coeditor_code           RK2411
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1481
_journal_paper_doi               10.1107/S1600536813023246
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C25 H20 N6 O2, 0.15H2 O'
_chemical_formula_moiety         'C25 H20 N6 O2, 0.15(H2 O)'
_chemical_formula_sum            'C25 H20.3 N6 O2.15'
_chemical_formula_weight         439.17
_chemical_name_systematic
'4'-(1<i>H</i>-Imidazol-2-yl)-3'-[(1<i>H</i>-indol-3-yl)carbonyl]-1'-methyl-2-oxospiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile 0.15-hydrate'
_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           SHELXL97
_cell_angle_alpha                90.0
_cell_angle_beta                 97.161(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.650(5)
_cell_length_b                   16.952(5)
_cell_length_c                   14.438(5)
_cell_measurement_reflns_used    4819
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.40
_cell_volume                     2100.6(15)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22198
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916.8
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0524P)^2^+0.5356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                3757
_reflns_number_total             4819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2411.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-21
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C25 H20.30 N6 O2.15'
_cod_database_code               2238544
_cod_database_fobs_code          2238544