(7a<i>R</i>)-1-[(2<i>R</i>,5<i>S</i>,<i>E</i>)-6-Hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methylhexahydro-1<i>H</i>-inden-4(2<i>H</i>)-one
Rivadulla, Marcos L.; Sene, Massene; González, María; Covelo, Berta; Acta Crystallographica Section E 69 (2013) o218–; doi:10.1107/S1600536812051343

data_2237377
_publ_section_title
;
 (7a<i>R</i>)-1-[(2<i>R</i>,5<i>S</i>,<i>E</i>)-6-Hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methylhexahydro-1<i>H</i>-inden-4(2<i>H</i>)-one
;
_journal_coeditor_code           PV2614
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o218
_journal_paper_doi               10.1107/S1600536812051343
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H32 O2'
_chemical_formula_moiety         'C19 H32 O2'
_chemical_formula_sum            'C19 H32 O2'
_chemical_formula_weight         292.45
_chemical_name_systematic
;
(7a<i>R</i>)-1-[(2<i>R</i>,5<i>S</i>,<i>E</i>)-6-Hydroxy-5,6-dimethylhept-
3-en-2-yl]-7a-methylhexahydro-1<i>H</i>-inden-4(2<i>H</i>)-one
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.324(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.057(4)
_cell_length_b                   7.3816(15)
_cell_length_c                   13.700(3)
_cell_measurement_reflns_used    1729
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.20
_cell_volume                     1876.3(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4958
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.114
_refine_ls_abs_structure_details
'Absolute structure not determined and 1457 Friedel pairs were not merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0934P)^2^+0.0697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                2389
_reflns_number_total             3254
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2614.cif
_cod_data_source_block           I
_cod_original_cell_volume        1876.3(6)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2237377
_cod_database_fobs_code          2237377