5,5'-Diallylbiphenyl-2,2'-diol–1,4-diazabicyclo[2.2.2]octane (2/1)
Zhi-Min Jin; Li Li; Bing Tu; Mao-Lin Hu; Acta Crystallographica Section E 61 (2005) o2939–o2941; doi:10.1107/S1600536805025638

data_2206652
_publ_section_title
;
 5,5'-Diallylbiphenyl-2,2'-diol--1,4-diazabicyclo[2.2.2]octane (2/1)
;
_journal_coeditor_code           CI6621
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2939
_journal_page_last               o2941
_journal_paper_doi               10.1107/S1600536805025638
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '2C18 H18 O2, C6 H12 N2'
_chemical_formula_moiety         '2C18 H18 O2, C6 H12 N2'
_chemical_formula_sum            'C42 H48 N2 O4'
_chemical_formula_weight         644.82
_chemical_name_common            magnolol
_chemical_name_systematic
;
5,5'-Diallylbiphenyl-2,2'-diol--1,4-diazabicyclo[2.2.2]octane (2/1)
;
_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                103.948(5)
_cell_angle_beta                 95.457(5)
_cell_angle_gamma                92.632(5)
_cell_formula_units_Z            2
_cell_length_a                   10.272(3)
_cell_length_b                   10.646(3)
_cell_length_c                   17.697(5)
_cell_measurement_reflns_used    977
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.54
_cell_measurement_theta_min      2.38
_cell_volume                     1864.9(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9357
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^+1.2457P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                4865
_reflns_number_total             6454
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6621.cif
_cod_data_source_block           I
_cod_database_code               2206652
_cod_database_fobs_code          2206652