{1'-Phenyl-1',2',5',6',7',7a'-hexahydrospiro[indeno[1,2-<i>b</i>]quinoxaline-11,3'-pyrrolizin]-2'-yl}(<i>p</i>-tolyl)methanone
Srinivasan, T.; Suhitha, S.; Purushothaman, S.; Raghunathan, R.; Velmurugan, D.; Acta Crystallographica Section E 68 (2012) o2469–; doi:10.1107/S1600536812031480

data_2235748
_publ_section_title
;
 {1'-Phenyl-1',2',5',6',7',7a'-hexahydrospiro[indeno[1,2-<i>b</i>]quinoxaline-11,3'-pyrrolizin]-2'-yl}(<i>p</i>-tolyl)methanone
;
_journal_coeditor_code           BT5959
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2469
_journal_paper_doi               10.1107/S1600536812031480
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C35 H29 N3 O'
_chemical_formula_moiety         'C35 H29 N3 O'
_chemical_formula_sum            'C35 H29 N3 O'
_chemical_formula_weight         507.61
_chemical_name_systematic
;
{1'-Phenyl-1',2',5',6',7',7a'-hexahydrospiro[indeno[1,2-<i>b</i>]quinoxaline-
11,3'-pyrrolizin]-2'-yl}(<i>p</i>-tolyl)methanone
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4102(6)
_cell_length_b                   16.4371(6)
_cell_length_c                   20.0648(7)
_cell_measurement_reflns_used    6643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.03
_cell_volume                     5412.2(3)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_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 SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47718
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6643
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0614P)^2^+1.0312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                3751
_reflns_number_total             6643
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5959.cif
_cod_data_source_block           I
_cod_database_code               2235748
_cod_database_fobs_code          2235748