(3<i>R</i>,4<i>R</i>,5<i>S</i>)-4-Hydroxy-3-methyl-5-[(2<i>S</i>,3<i>R</i>)-3-methylpent-4-en-2-yl]-4,5-dihydrofuran-2(3<i>H</i>)-one
Gille, Annika; Schürmann, Markus; Preut, Hans; Hiersemann, Martin; Acta Crystallographica Section E 65 (2009) o3274–; doi:10.1107/S1600536809050399

data_2224265
_publ_section_title
(3<i>R</i>,4<i>R</i>,5<i>S</i>)-4-Hydroxy-3-methyl-5-[(2<i>S</i>,3<i>R</i>)-3-methylpent-4-en-2-yl]-4,5-dihydrofuran-2(3<i>H</i>)-one
_journal_coeditor_code           HB5238
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3274
_journal_paper_doi               10.1107/S1600536809050399
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H18 O3'
_chemical_formula_moiety         'C11 H18 O3'
_chemical_formula_sum            'C11 H18 O3'
_chemical_formula_weight         198.25
_chemical_name_systematic
;(3<i>R</i>,4<i>R</i>,5<i>S</i>)-4-Hydroxy-3-methyl-5-[(2<i>S</i>,3<i>R</i>)-3-
methylpent-4-en-2-yl]-4,5-dihydrofuran-2(3<i>H</i>)-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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.563(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7265(10)
_cell_length_b                   6.4798(8)
_cell_length_c                   11.0598(16)
_cell_measurement_reflns_used    1159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.64
_cell_volume                     553.17(13)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3255
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1129
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0110P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                737
_reflns_number_total             1129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5238.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2224265
_cod_database_fobs_code          2224265