(<i>Z</i>)-12-Hydroxy-14,15-dinorlabda-8(17),11-dien-13-one, C~18~H~28~O~2~
Grant, P. K.; Hanton, L. R.; Wong, G.; Acta Crystallographica Section C 51 (1995) 743–744; doi:10.1107/S0108270194014551

data_2003361
_publ_section_title
;
 (<i>Z</i>)-12-Hydroxy-14,15-dinorlabda-8(17),11-dien-13-one,
 C~18~H~28~O~2~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              743
_journal_page_last               744
_journal_paper_doi               10.1107/S0108270194014551
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'slow evaporation from hexane'
_chemical_formula_sum            'C18 H28 O2'
_chemical_formula_weight         276.4
_chemical_melting_point          163
_chemical_name_common            diosphenol
_chemical_name_systematic
;
(Z)-12-hydroxy-14,15-dinorlabda-8(17),11-dien-13-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.353(9)
_cell_length_b                   10.805(7)
_cell_length_c                   9.959(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      12
_cell_volume                     790.0(14)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      148(2)
_diffrn_measurement_device       'Nicolet R3m diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2983
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.243
_refine_ls_abs_structure_details 'inferred from preparation'
_refine_ls_abs_structure_Flack   1.30(182)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.973
_refine_ls_goodness_of_fit_obs   1.020
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_restrained_S_obs      1.020
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_obs          0.0517
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1464
_refine_ls_wR_factor_obs         0.1357
_reflns_number_observed          2361
_reflns_number_total             2983
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1019.cif
_cod_data_source_block           wong
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P]' 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^)+(0.1000P)^2^+0.0000P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        790(2)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2003361