(1<i>R</i>,2<i>S</i>,3<i>R</i>,6<i>S</i>,7<i>R</i>,8<i>S</i>)-Tricyclo[6.2.1.0^2,7^]undeca-4,9-diene-3,6-diol
Banister, Samuel D.; Clegg, Jack K.; Coster, Mark J.; Jolliffe, Katrina A.; Kassiou, Michael; Acta Crystallographica Section E 63 (2007) o92–o93; doi:10.1107/S1600536806051002

data_2211801
_publ_section_title
(1<i>R</i>,2<i>S</i>,3<i>R</i>,6<i>S</i>,7<i>R</i>,8<i>S</i>)-Tricyclo[6.2.1.0^2,7^]undeca-4,9-diene-3,6-diol
_journal_coeditor_code           ER2024
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o92
_journal_page_last               o93
_journal_paper_doi               10.1107/S1600536806051002
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H14 O2'
_chemical_formula_moiety         'C11 H14 O2'
_chemical_formula_sum            'C11 H14 O2'
_chemical_formula_weight         178.22
_chemical_name_systematic
;
(1R,2S,3R,6S,7R,8S)-Tricyclo[6.2.1.0^2,7^]undeca-4,9-diene-3,6-diol
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5265(15)
_cell_length_b                   10.7003(13)
_cell_length_c                   13.9454(13)
_cell_measurement_reflns_used    782
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      3.76
_cell_volume                     1869.2(4)
_computing_cell_refinement       'SAINT (Bruker--Nonius, 2003)'
_computing_data_collection       'APEX (Bruker--Nonius, 2003)'
_computing_data_reduction        'SAINT and XPREP (Bruker--Nonius, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), WinGX-32 (Farrugia, 1999),
POV-Ray 3.5 (Cason, 2002) and WebLab ViewerPro 3.7 (Molecular
Simulations,
2000)
;
_computing_publication_material
'enCIFer (Version 1.1; Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker--Nonius APEXII-FR591'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21673
_diffrn_reflns_theta_full        32.65
_diffrn_reflns_theta_max         32.65
_diffrn_reflns_theta_min         2.50
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.276
_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     247
_refine_ls_number_reflns         3539
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0599P)^2^+0.0703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                2747
_reflns_number_total             3539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2024.cif
_cod_data_source_block           I
_cod_database_code               2211801
_cod_database_fobs_code          2211801