1-Methyl-1'-(4-methylphenyl)-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[piperidine-3,2'-pyrrolizine-3',3''-indoline]-4,2''-dione
Ramaswamy, S.; Sribala, R.; Srinivasan, N.; Krishnakumar, R. V.; Kumar, R. Ranjith; Acta Crystallographica Section E 68 (2012) o2772–o2773; doi:10.1107/S1600536812036240

data_2236190
_publ_section_title
;
 1-Methyl-1'-(4-methylphenyl)-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-dispiro[piperidine-3,2'-pyrrolizine-3',3''-indoline]-4,2''-dione
;
_journal_coeditor_code           FJ2583
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2772
_journal_page_last               o2773
_journal_paper_doi               10.1107/S1600536812036240
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H29 N3 O2'
_chemical_formula_moiety         'C26 H29 N3 O2'
_chemical_formula_sum            'C26 H29 N3 O2'
_chemical_formula_weight         415.52
_chemical_name_systematic
;
1-Methyl-1'-(4-methylphenyl)-2',3',5',6',7',7a'-hexahydro-1'<i>H</i>-
dispiro[piperidine-3,2'-pyrrolizine-3',3''-indoline]-4,2''-dione
;
_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                97.654(2)
_cell_angle_beta                 101.024(2)
_cell_angle_gamma                102.345(2)
_cell_formula_units_Z            4
_cell_length_a                   8.7516(4)
_cell_length_b                   12.4649(5)
_cell_length_c                   21.4605(8)
_cell_measurement_reflns_used    5520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.911
_cell_measurement_theta_min      2.355
_cell_volume                     2207.45(16)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLUTON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44464
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.174
_refine_ls_extinction_coef       0.0037(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0495P)^2^+0.5445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                5493
_reflns_number_total             7765
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2583.cif
_cod_data_source_block           I
_cod_database_code               2236190
_cod_database_fobs_code          2236190