1-[2-Oxo-1'-phenyl-2',3',5',6',7',7a'-hexahydroindoline-3-spiro-3'-1'<i>H</i>-pyrrolizin-2'-yl]-3-phenylprop-2-en-1-one
Nirmala, S.; Murugan, R.; Kamala, E. Theboral Sugi; Sudha, L.; Sriman Narayanan, S.; Acta Crystallographica Section E 64 (2008) o1817–; doi:10.1107/S1600536808024781

data_2219288
_publ_section_title
1-[2-Oxo-1'-phenyl-2',3',5',6',7',7a'-hexahydroindoline-3-spiro-3'-1'<i>H</i>-pyrrolizin-2'-yl]-3-phenylprop-2-en-1-one
_journal_coeditor_code           CI2643
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1817
_journal_paper_doi               10.1107/S1600536808024781
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C29 H26 N2 O2'
_chemical_formula_moiety         'C29 H26 N2 O2'
_chemical_formula_sum            'C29 H26 N2 O2'
_chemical_formula_weight         434.52
_chemical_name_systematic
;
1-[2-Oxo-1'-phenyl-2',3',5',6',7',7a'-hexahydroindoline-3-spiro-
3'-1'<i>H</i>-pyrrolizin-2'-yl]-3-phenylprop-2-en-1-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                95.6620(10)
_cell_angle_beta                 105.0710(10)
_cell_angle_gamma                105.8150(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4210(2)
_cell_length_b                   11.8895(3)
_cell_length_c                   12.5121(3)
_cell_measurement_reflns_used    9449
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.08
_cell_measurement_theta_min      2.26
_cell_volume                     1144.31(5)
_computing_cell_refinement       'APEX2 (Bruker, 2004) and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004) and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       \w
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30483
_diffrn_reflns_theta_full        31.31
_diffrn_reflns_theta_max         31.31
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+0.1777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                4682
_reflns_number_total             7422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2643.cif
_cod_data_source_block           I
_cod_database_code               2219288
_cod_database_fobs_code          2219288