(2<i>R</i>,3<i>R</i>,5<i>R</i>)-2-[(2<i>R</i>,3a<i>S</i>,6a<i>R</i>)-2,3,3a,4,5,6a-Hexahydrofuro[2,3-<i>b</i>]furan-2-yl]-5-isopropenyl-2,3-dimethylcyclohexanone and (4a<i>R</i>,5<i>S</i>,7<i>R</i>)-5-isopropenyl-7,8,8-trimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-4a-carbonitrile
Ellis, Dianne D.; Spek, Anthony L.; Acta Crystallographica Section C 56 (2000) 1173–1175; doi:10.1107/S0108270100008805

data_2011327
_publ_section_title
;(2<i>R</i>,3<i>R</i>,5<i>R</i>)-2-[(2<i>R</i>,3a<i>S</i>,6a<i>R</i>)-2,3,3a,4,5,6a-Hexahydrofuro[2,3-<i>b</i>]furan-2-yl]-5-isopropenyl-2,3-dimethylcyclohexanone
 and
 (4a<i>R</i>,5<i>S</i>,7<i>R</i>)-5-isopropenyl-7,8,8-trimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalene-4a-carbonitrile
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1173
_journal_page_last               1175
_journal_paper_doi               10.1107/S0108270100008805
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C17 H26 O3'
_chemical_formula_sum            'C17 H26 O3'
_chemical_formula_weight         278.38
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3914(5)
_cell_length_b                   9.0264(6)
_cell_length_c                   26.9292(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13.78
_cell_measurement_theta_min      9.91
_cell_volume                     1553.58(19)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0495
_diffrn_reflns_av_sigmaI/netI    .0632
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4168
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .26
_refine_diff_density_min         -.24
_refine_ls_abs_structure_details 'see experimental'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .951
_refine_ls_R_factor_all          .0748
_refine_ls_R_factor_gt           .0480
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.1569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1137
_reflns_number_gt                1522
_reflns_number_total             2084
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1013.cif
_cod_data_source_block           I
_cod_database_code               2011327
_cod_database_fobs_code          2011327