Substituent Effects on the Basicity of 3,7-Diazabicyclo[3.3.1]nonanes
Lauri Toom; Agnes Kütt; Ivari Kaljurand; Ivo Leito; Henrik Ottosson; Helena Grennberg; Adolf Gogoll; Journal of Organic Chemistry 71 (2006) 7155–7164; doi:10.1021/jo0604991

data_4021951
_publ_contact_author_address
;Uppsala University
Dept. of Biochemistry and Organic Chemistry
Box 576
751 23 Uppsala
Sweden
;
_publ_contact_author_email       Adolf.Gogoll@kemi.uu.se
_publ_contact_author_fax         (+46)184713818
_publ_contact_author_name        'Adolf Gogoll'
_publ_contact_author_phone       (+46)184713822
_publ_section_title
;
 Substituent Effects on the Basicity of
 3,7-Diazabicyclo[3.3.1]nonanes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7155
_journal_page_last               7164
_journal_paper_doi               10.1021/jo0604991
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety
;
;
_chemical_formula_sum            'C33 H34 N2'
_chemical_formula_weight         458.62
_chemical_name_common
;
N,N'-Dibenzhydrylbisoidine
;
_chemical_name_systematic
;
3,7-Bis(1,1-diphenylmetyl)-3,7-diazabicyclo[3.3.1]nonane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.95580(10)
_cell_length_b                   22.6588(3)
_cell_length_c                   13.5142(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2589.23(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40127
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.9604
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         7851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0483P)^2^+0.8338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                6063
_reflns_number_total             7851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0604991si20060307_025608.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021951