<i>exo</i>-8,<i>exo</i>-11-Diallylpentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-<i>endo</i>-8,<i>endo</i>-11-diol
Boyle, Grant A.; Govender, Thavendran; Karpoormath, Rajshekhar; Kruger, Hendrik G.; Acta Crystallographica Section E 63 (2007) o4797–o4797; doi:10.1107/S1600536807055699

data_2216453
_publ_section_title
<i>exo</i>-8,<i>exo</i>-11-Diallylpentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-<i>endo</i>-8,<i>endo</i>-11-diol
_journal_coeditor_code           FL2176
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4797
_journal_page_last               o4797
_journal_paper_doi               10.1107/S1600536807055699
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H22 O2'
_chemical_formula_moiety         'C17 H22 O2'
_chemical_formula_sum            'C17 H22 O2'
_chemical_formula_weight         258.35
_chemical_name_systematic
;
<i>exo</i>-8,<i>exo</i>-11-
Diallylpentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-<i>endo</i>-
8,<i>endo</i>-11-diol
;
_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                 91.024(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.3516(9)
_cell_length_b                   21.8695(16)
_cell_length_c                   18.4990(13)
_cell_measurement_reflns_used    1020
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.20
_cell_volume                     5805.2(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics
'Mercury (Bruno <i>et al.</i>,  2002) and WinGX (Farrugia, 1999)'
_computing_publication_material
'SHELXTL (Bruker, 1999) and Platon (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Bruker, 1999)'
_computing_structure_solution    'SHELXTL (Bruker, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53742
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         11417
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0593P)^2^+1.1142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                8116
_reflns_number_total             11417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fl2176.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216453
_cod_database_fobs_code          2216453