1-Benzyl-3'-[(1<i>H</i>-indol-3-yl)carbonyl]-1'-methyl-2-oxo-4'-(pyridin-3-yl)spiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile
Seethalakshmi, P.; Palanivel, C.; IUCrData 1 (2016) x161686–; doi:10.1107/S2414314616016862

data_1544440
_publ_section_title
;
 1-Benzyl-3'-[(1<i>H</i>-indol-3-yl)carbonyl]-1'-methyl-2-oxo-4'-(pyridin-3-yl)spiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile
;
_journal_coeditor_code           SU4077
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161686
_journal_paper_doi               10.1107/S2414314616016862
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C34 H27 N5 O2'
_chemical_formula_moiety         'C34 H27 N5 O2'
_chemical_formula_sum            'C34 H27 N5 O2'
_chemical_formula_weight         537.60
_chemical_name_systematic
1-Benzyl-3'-[(1<i>H</i>-indol-3-yl)carbonyl]-1'-methyl-2-oxo-4'-(pyridin-3-yl)spiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.7421(6)
_cell_length_b                   17.5573(6)
_cell_length_c                   21.4675(9)
_cell_measurement_reflns_used    5384
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.32
_cell_volume                     5556.5(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22838
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.897
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.174
_refine_ls_extinction_coef       0.00063(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+2.8668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                3251
_reflns_number_total             4884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4077sup1.cif
_cod_data_source_block           I
_cod_database_code               1544440
_cod_database_fobs_code          1544440
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              2685
_shelx_res_checksum              83526