2-(4-Methoxybenzyl)-4,6-diphenyl-2,5-diazabicyclo[2.2.2]oct-5-en-3-one
Alen, Jo; Dobrzańska, Liliana; Van Meervelt, Luc; De Borggraeve, Wim M.; Acta Crystallographica Section E 67 (2011) o1070–o1071; doi:10.1107/S1600536811012165

data_2230021
_publ_section_title
;
 2-(4-Methoxybenzyl)-4,6-diphenyl-2,5-diazabicyclo[2.2.2]oct-5-en-3-one
;
_journal_coeditor_code           HG5019
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1070
_journal_page_last               o1071
_journal_paper_doi               10.1107/S1600536811012165
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H24 N2 O2'
_chemical_formula_moiety         'C26 H24 N2 O2'
_chemical_formula_sum            'C26 H24 N2 O2'
_chemical_formula_weight         396.47
_chemical_name_systematic
;
2-(4-Methoxybenzyl)-4,6-diphenyl-2,5-diazabicyclo[2.2.2]oct-5-en-3-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                85.4970(10)
_cell_angle_beta                 89.9000(10)
_cell_angle_gamma                76.1440(10)
_cell_formula_units_Z            2
_cell_length_a                   6.27700(10)
_cell_length_b                   11.5684(2)
_cell_length_c                   14.1443(2)
_cell_measurement_reflns_used    3657
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.388
_cell_measurement_theta_min      3.949
_cell_volume                     993.97(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10093
_diffrn_reflns_theta_full        67.70
_diffrn_reflns_theta_max         68.48
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.9068
_exptl_absorpt_correction_T_min  0.8054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0591P)^2^+0.2042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                2894
_reflns_number_total             3473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg5019.cif
_cod_data_source_block           I
_cod_database_code               2230021
_cod_database_fobs_code          2230021