(2<i>S</i>*,3<i>S</i>*,3a<i>S</i>*,6<i>S</i>*,7a<i>R</i>*)-3-Hydroxy-2-[(2<i>R</i>*,3<i>S</i>*)-3-isopropyloxiran-2-yl]-3,6-dimethyl-3,3a,5,6,7,7a-hexahydro-1-benzofuran-4(2<i>H</i>)-one
Ding, Mingruo; Zhang, Qiaoyin; Chen, Lei; Huang, Nianyu; Wang, Junzhi; Acta Crystallographica Section E 68 (2012) o2949–; doi:10.1107/S1600536812038470

data_2236121
_publ_section_title
;
 (2<i>S</i>*,3<i>S</i>*,3a<i>S</i>*,6<i>S</i>*,7a<i>R</i>*)-3-Hydroxy-2-[(2<i>R</i>*,3<i>S</i>*)-3-isopropyloxiran-2-yl]-3,6-dimethyl-3,3a,5,6,7,7a-hexahydro-1-benzofuran-4(2<i>H</i>)-one
;
_journal_coeditor_code           BT6831
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2949
_journal_paper_doi               10.1107/S1600536812038470
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H24 O4'
_chemical_formula_moiety         'C15 H24 O4'
_chemical_formula_sum            'C15 H24 O4'
_chemical_formula_weight         268.34
_chemical_name_systematic
;
(2<i>S</i>*,3<i>S</i>*,3a<i>S</i>*,6<i>S</i>*,7a<i>R</i>*)-3-Hydroxy-
2-[(2<i>R</i>*,3<i>S</i>*)-3-isopropyloxiran-2-yl]-3,6-dimethyl-
3,3a,5,6,7,7a-hexahydro-1-benzofuran-4(2<i>H</i>)-one
;
_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'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.616(7)
_cell_length_b                   9.261(9)
_cell_length_c                   25.12(3)
_cell_measurement_reflns_used    2058
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.73
_cell_volume                     1539(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2011)'
_computing_data_collection       'CrystalClear (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear (Rigaku, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku model name? CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.1764
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16467
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0887P)^2^+0.2181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                1568
_reflns_number_total             2058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6831.cif
_cod_data_source_block           I
_cod_database_code               2236121
_cod_database_fobs_code          2236121