(1<i>R</i>,3a<i>R</i>,5a<i>S</i>,6<i>S</i>,8a<i>R</i>,8b<i>R</i>,9a<i>S</i>)-1-Hydroxy-6-isopropyl-1,3a,5a-trimethylperhydrocyclopenta[<i>a</i>]cyclopropa[<i>i</i>]naphthalen-4-one
Brito, Iván; Bórquez, Jorge; Loyola, Luis Alberto; Bolte, Michael; Albanez, Joselyn; Acta Crystallographica Section E 66 (2010) o356–o357; doi:10.1107/S1600536810001169

data_2224959
_publ_section_title
(1<i>R</i>,3a<i>R</i>,5a<i>S</i>,6<i>S</i>,8a<i>R</i>,8b<i>R</i>,9a<i>S</i>)-1-Hydroxy-6-isopropyl-1,3a,5a-trimethylperhydrocyclopenta[<i>a</i>]cyclopropa[<i>i</i>]naphthalen-4-one
_journal_coeditor_code           FL2288
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o356
_journal_page_last               o357
_journal_paper_doi               10.1107/S1600536810001169
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H32 O2'
_chemical_formula_moiety         'C20 H32 O2'
_chemical_formula_sum            'C20 H32 O2'
_chemical_formula_weight         304.46
_chemical_name_systematic
;
(1<i>R</i>,3a<i>R</i>,5a<i>S</i>,6<i>S</i>,8a<i>R</i>,8b<i>R</i>,9a<i>S</i>)-
1-Hydroxy-6-isopropyl-1,3a,5a-
trimethylperhydrocyclopenta[<i>a</i>]cyclopropa[<i>i</i>]naphthalen-4-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.271(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0073(5)
_cell_length_b                   13.3348(11)
_cell_length_c                   11.2743(8)
_cell_measurement_reflns_used    6216
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.5
_cell_volume                     891.34(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDSII two-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6336
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.159
_refine_ls_extinction_coef       0.035(6)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                1876
_reflns_number_total             2107
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2288.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2224959
_cod_database_fobs_code          2224959