2,4,6,8-Tetrakis(4-ethylphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
Rajesh, K.; Vijayakumar, V.; Safwan, A. P.; Tan, Kong Wai; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) o1316–; doi:10.1107/S1600536810016569

data_2226164
_publ_section_title
;
 2,4,6,8-Tetrakis(4-ethylphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
;
_journal_coeditor_code           HG2681
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1316
_journal_paper_doi               10.1107/S1600536810016569
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C39 H44 N2 O'
_chemical_formula_moiety         'C39 H44 N2 O'
_chemical_formula_sum            'C39 H44 N2 O'
_chemical_formula_weight         556.76
_chemical_name_systematic
;
2,4,6,8-Tetrakis(4-ethylphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 99.675(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.381(2)
_cell_length_b                   11.8217(17)
_cell_length_c                   19.989(3)
_cell_measurement_reflns_used    9317
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.3
_cell_volume                     3117.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w 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  0.033
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29235
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7159
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.042
_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^)+(0.0602P)^2^+0.9409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.108
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                5783
_reflns_number_total             7159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2681.cif
_cod_data_source_block           I
_cod_original_cell_volume        3117.1(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226164
_cod_database_fobs_code          2226164