(4a<i>S</i>,5<i>R</i>,7<i>R</i>,8<i>S</i>,8a<i>R</i>)-8-(1,3-Dioxolan-2-yl)-7,8-dimethyl-5-(1-methylethenyl)perhydronaphthalen-2-one
Siegler, Maxime A.; Kooijman, Huub; Spek, Anthony L.; Acta Crystallographica Section E 64 (2008) o337–o337; doi:10.1107/S1600536807067335

data_2217298
_publ_section_title
(4a<i>S</i>,5<i>R</i>,7<i>R</i>,8<i>S</i>,8a<i>R</i>)-8-(1,3-Dioxolan-2-yl)-7,8-dimethyl-5-(1-methylethenyl)perhydronaphthalen-2-one
_journal_coeditor_code           SI2067
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o337
_journal_page_last               o337
_journal_paper_doi               10.1107/S1600536807067335
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H28 O3'
_chemical_formula_moiety         'C18 H28 O3'
_chemical_formula_sum            'C18 H28 O3'
_chemical_formula_weight         292.40
_chemical_name_systematic
;
(4a<i>S</i>,5<i>R</i>,7<i>R</i>,8<i>S</i>,8a<i>R</i>)-8-(1,3-Dioxolan-2-yl)-\
7,8-dimethyl-5-(1-methylethenyl)perhydronaphthalen-2-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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.354(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9172(9)
_cell_length_b                   11.0318(12)
_cell_length_c                   8.9616(9)
_cell_measurement_reflns_used    225
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      2.0
_cell_volume                     789.95(15)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6725
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.121
_refine_ls_abs_structure_details 'known chirality of atom C6(R)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1678
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.0975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                1623
_reflns_number_total             1678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2067.cif
_cod_data_source_block           I
_cod_original_cell_volume        789.95(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2217298
_cod_database_fobs_code          2217298