6,8-Dihydroxy-8a-methyl-3,5-dimethylidenedecahydronaphtho[2,3-<i>b</i>]furan-2(3<i>H</i>)-one
Liu, Ting-ting; Wu, Hai-Bo; Wang, Wen-Shu; Acta Crystallographica Section E 68 (2012) o3251–; doi:10.1107/S160053681204425X

data_2236581
_publ_section_title
;
 6,8-Dihydroxy-8a-methyl-3,5-dimethylidenedecahydronaphtho[2,3-<i>b</i>]furan-2(3<i>H</i>)-one
;
_journal_coeditor_code           RK2376
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3251
_journal_paper_doi               10.1107/S160053681204425X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H20 O4'
_chemical_formula_moiety         'C15 H20 O4'
_chemical_formula_sum            'C15 H20 O4'
_chemical_formula_weight         264.31
_chemical_name_systematic
;
6,8-Dihydroxy-8a-methyl-3,5-
dimethylidenedecahydronaphtho[2,3-<i>b</i>]furan-2(3<i>H</i>)-one
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.4737(4)
_cell_length_b                   6.4737(4)
_cell_length_c                   62.438(8)
_cell_measurement_reflns_used    4658
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.872
_cell_measurement_theta_min      3.147
_cell_volume                     2616.7(4)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku/MSC, 2008)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku/MSC, 2008)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku/MSC, 2008)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn-724+ CCD'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_limit_l_min       -82
_diffrn_reflns_number            19607
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1990
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+0.3160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                1826
_reflns_number_total             1990
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2376.cif
_cod_data_source_block           I
_cod_original_cell_volume        2616.7(5)
_cod_database_code               2236581
_cod_database_fobs_code          2236581