(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>)-2-(<i>tert</i>-Butyldimethylsilyloxymethyl)-2,4,5-trimethyltetrahydrofuran-3,4-diol
Fan, Hong-Tao; Schürmann, Markus; Preut, Hans; Krause, Norbert; Acta Crystallographica Section E 61 (2005) o1987–o1988; doi:10.1107/S1600536805016831

data_2206287
_publ_section_title
(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>)-2-(<i>tert</i>-Butyldimethylsilyloxymethyl)-2,4,5-trimethyltetrahydrofuran-3,4-diol
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1987
_journal_page_last               o1988
_journal_paper_doi               10.1107/S1600536805016831
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H30 O4 Si'
_chemical_formula_moiety         'C14 H30 O4 Si'
_chemical_formula_sum            'C14 H30 O4 Si'
_chemical_formula_weight         290.47
_chemical_name_systematic
;
(2S,3R,4R,5R)-2-(tert-Butyldimethylsilyloxymethyl)-2,4,5-
trimethyltetrahydrofuran-3,4-diol
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_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                   12.3616(12)
_cell_length_b                   12.3616(12)
_cell_length_c                   11.1685(11)
_cell_measurement_reflns_used    20589
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.96
_cell_volume                     1706.6(3)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK
;
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material
;
SHELXL97, PARST95 (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
\w
;
_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  0.049
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20589
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1607
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0495P)^2^+4.0462P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                1227
_reflns_number_total             1607
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6091.cif
_cod_data_source_block           I
_cod_database_code               2206287
_cod_database_fobs_code          2206287