3-(4-Fluorophenyl)-1-[1'-(4-fluorophenyl)-2-oxo-5',6',7',7a'-tetrahydro-1<i>H</i>-indole-3(2<i>H</i>)-spiro-3'(2'<i>H</i>)-1<i>H</i>'-pyrrolizin-2'-yl]prop-2-en-1-one
Nirmala, S.; Murugan, R.; Kamala, E. Theboral Sugi; Sudha, L.; Sriman Narayanan, S.; Acta Crystallographica Section E 64 (2008) o1774–o1775; doi:10.1107/S1600536808025774

data_2219264
_publ_section_title
3-(4-Fluorophenyl)-1-[1'-(4-fluorophenyl)-2-oxo-5',6',7',7a'-tetrahydro-1<i>H</i>-indole-3(2<i>H</i>)-spiro-3'(2'<i>H</i>)-1<i>H</i>'-pyrrolizin-2'-yl]prop-2-en-1-one
_journal_coeditor_code           BT2765
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1774
_journal_page_last               o1775
_journal_paper_doi               10.1107/S1600536808025774
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C29 H24 F2 N2 O2'
_chemical_formula_moiety         'C29 H24 F2 N2 O2'
_chemical_formula_sum            'C29 H24 F2 N2 O2'
_chemical_formula_weight         470.50
_chemical_name_systematic
;
3-(4-Fluorophenyl)-1-[1'-(4-fluorophenyl)-2-oxo-5',6',7',7a'-tetrahydro-
1<i>H</i>-indole-3(2<i>H</i>)-spiro-3'(2'<i>H</i>)-1<i>H</i>'-pyrrolizin-2'-
yl]prop-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           SHELXL97
_cell_angle_alpha                96.464(2)
_cell_angle_beta                 104.348(2)
_cell_angle_gamma                104.144(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3985(4)
_cell_length_b                   12.0018(6)
_cell_length_c                   12.5628(6)
_cell_measurement_reflns_used    7237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.23
_cell_volume                     1169.23(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker KappaAPEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25777
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.9720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0744P)^2^+0.4073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                4000
_reflns_number_total             6118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2765.cif
_cod_data_source_block           I
_cod_database_code               2219264
_cod_database_fobs_code          2219264