(3<i>S</i>,3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-3-{2-[(3<i>R</i>,3a<i>S</i>,6<i>R</i>,7a<i>S</i>)-6-Hydroxy-6-methyl-5-methyleneperhydrobenzo[<i>b</i>]furan-3-yl]ethyl}-6-methyl-5-methyleneperhydrobenzo[<i>b</i>]furan-6-ol
Anthony R. J. Genge; Raymond J. Boffey; Jeremy D. Kilburn; Acta Crystallographica Section C 55 (1999) IUC9900089–; doi:10.1107/S0108270199098972

data_2008843
_publ_section_title
(3<i>S</i>,3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-3-{2-[(3<i>R</i>,3a<i>S</i>,6<i>R</i>,7a<i>S</i>)-6-Hydroxy-6-methyl-5-methyleneperhydrobenzo[<i>b</i>]furan-3-yl]ethyl}-6-methyl-5-methyleneperhydrobenzo[<i>b</i>]furan-6-ol
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900089
_journal_paper_doi               10.1107/S0108270199098972
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C22 H34 O4'
_chemical_formula_sum            'C22 H34 O4'
_chemical_formula_weight         362.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.67(2)
_cell_angle_beta                 100.73(2)
_cell_angle_gamma                70.49(2)
_cell_formula_units_Z            1
_cell_length_a                   8.301(2)
_cell_length_b                   9.287(2)
_cell_length_c                   6.791(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      10.0
_cell_measurement_theta_min      7.0
_cell_volume                     482.6(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1373
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.61
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        -1.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             198
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0600P)^2^ + 0.1100P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                1048
_reflns_number_total             1266
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0097.cif
_cod_data_source_block           QB0097
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0600P)^2^ + 0.1100P] where P = (Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.0600P)^2^ + 0.1100P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008843
_cod_database_fobs_code          2008843