1-(Benzylideneacetyl)-2-phenyl-1,2,3,5,10,10a-hexahydro-1<i>H</i>-pyrrolo[1,2-<i>b</i>]isoquinoline-3-spiro-3'(2'<i>H</i>)-1<i>H</i>-indol-3'-one
D. Gayathri; R. M. Sethukkarasi; D. Velmurugan; K. Ravikumar; G. Periyasami; Acta Crystallographica Section E 63 (2007) o3490–o3490; doi:10.1107/S160053680703348X

data_2214826
_publ_section_title
1-(Benzylideneacetyl)-2-phenyl-1,2,3,5,10,10a-hexahydro-1<i>H</i>-pyrrolo[1,2-<i>b</i>]isoquinoline-3-spiro-3'(2'<i>H</i>)-1<i>H</i>-indol-3'-one
_journal_coeditor_code           PR2006
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3490
_journal_page_last               o3490
_journal_paper_doi               10.1107/S160053680703348X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C34 H28 N2 O2'
_chemical_formula_moiety         'C34 H28 N2 O2'
_chemical_formula_sum            'C34 H28 N2 O2'
_chemical_formula_weight         496.58
_chemical_name_systematic
;
1-(Benzylideneacetyl)-2-phenyl-1,2,3,5,10,10a-hexahydro-
1<i>H</i>-pyrrolo[1,2-<i>b</i>]isoquinoline-3-spiro-3'(2'<i>H</i>)-1<i>H</i>-
indol-3'-one
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.301(4)
_cell_length_b                   14.725(3)
_cell_length_c                   18.583(4)
_cell_measurement_reflns_used    3158
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.38
_cell_volume                     5281.4(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44375
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         6482
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0723P)^2^+0.0694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                5365
_reflns_number_total             6482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pr2006.cif
_cod_data_source_block           I
_cod_original_cell_volume        5281(2)
_cod_database_code               2214826