(±)-(3a<i>R</i>*,6<i>S</i>*,7<i>S</i>*,14a<i>R</i>*)-2,3,3a,7,8,9,10,11,12,13,14,14a-Dodecahydro-1<i>H</i>,6<i>H</i>-3a,6-epoxy-7,14a-methanocyclopentacyclotridecen-15-one
Harmata, M.; Elomari, S.; Barnes, C. L.; Acta Crystallographica Section C 52 (1996) 1209–1211; doi:10.1107/S0108270195015782

data_2004933
_publ_section_title
(+-)-(3a<i>R</i>*,6<i>S</i>*,7<i>S</i>*,14a<i>R</i>*)-2,3,3a,7,8,9,10,11,12,13,14,14a-Dodecahydro-1<i>H</i>,6<i>H</i>-3a,6-epoxy-7,14a-methanocyclopentacyclotridecen-15-one
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1209
_journal_page_last               1211
_journal_paper_doi               10.1107/S0108270195015782
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C17 H24 O2'
_chemical_formula_weight         260.37
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.706(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.208(2)
_cell_length_b                   8.7588(4)
_cell_length_c                   10.9435(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     2929.1(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2306
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.56
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       2.4(3)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.18
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1922
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.090
_reflns_number_observed          1922
_reflns_number_total             2169
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            cf1040.cif
_cod_data_source_block           cf1040a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0005F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004933