4-(6-Benzyl-7-oxo-1,2,3,4,5,5a,5a^1^,6,7,7a,8,12b-dodecahydrobenzo[<i>f</i>]cycloocta[<i>cd</i>]isoindol-8-yl)benzonitrile
Zhang, Yu-Long; Hu, Yi-Min; Acta Crystallographica Section E 69 (2013) o550–; doi:10.1107/S1600536813006880

data_2237653
_publ_section_title
;
 4-(6-Benzyl-7-oxo-1,2,3,4,5,5a,5a^1^,6,7,7a,8,12b-dodecahydrobenzo[<i>f</i>]cycloocta[<i>cd</i>]isoindol-8-yl)benzonitrile
;
_journal_coeditor_code           IS5255
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o550
_journal_paper_doi               10.1107/S1600536813006880
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C31 H30 N2 O'
_chemical_formula_moiety         'C31 H30 N2 O'
_chemical_formula_sum            'C31 H30 N2 O'
_chemical_formula_weight         446.57
_chemical_name_common
;
4-(6-Benzyl-7-oxo-1,2,3,4,5,5a,5a^1^,6,7,7a,8,12b-dodecahydrobenzo\
[<i>f</i>]cycloocta[<i>cd</i>]isoindol-8-yl)benzonitrile
;
_chemical_name_systematic
4-[3-Benzyl-2-oxo-3-azatetracyclo[8.7.1.0^4,18^.0^11,16^]octadeca-11(16),12,14-trien-17-yl]benzonitrile
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 102.9120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0270(11)
_cell_length_b                   11.2196(13)
_cell_length_c                   21.445(2)
_cell_measurement_reflns_used    3715
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.71
_cell_measurement_theta_min      2.12
_cell_volume                     2351.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         1.949
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.182
_refine_ls_extinction_coef       0.0045(9)
_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   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.5346P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                4118
_reflns_number_total             5413
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5255.cif
_cod_data_source_block           I
_cod_original_cell_volume        2351.5(5)
_cod_database_code               2237653
_cod_database_fobs_code          2237653
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              197
_shelx_res_checksum              43199