{(3a<i>R</i>,5<i>S</i>,6<i>R</i>,6a<i>R</i>)-5-[(<i>R</i>)-1,2-Dihydroxyethyl]-2,2-dimethyltetrahydrofuro[2,3-<i>d</i>][1,3]dioxol-6-yl}methyl methanesulfonate
Rjabovs, Vitālijs; Mishnev, Anatoly; Kiselovs, Glebs; Turks, Māris; Acta Crystallographica Section E 70 (2014) o524–o525; doi:10.1107/S1600536814007387

data_2239311
_publ_section_title
;
 {(3a<i>R</i>,5<i>S</i>,6<i>R</i>,6a<i>R</i>)-5-[(<i>R</i>)-1,2-Dihydroxyethyl]-2,2-dimethyltetrahydrofuro[2,3-<i>d</i>][1,3]dioxol-6-yl}methyl
 methanesulfonate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o524
_journal_page_last               o525
_journal_paper_doi               10.1107/S1600536814007387
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H20 O8 S'
_chemical_formula_moiety         'C11 H20 O8 S'
_chemical_formula_sum            'C11 H20 O8 S'
_chemical_formula_weight         312.33
_chemical_name_systematic
'{(3a<i>R</i>,5<i>S</i>,6<i>R</i>,6a<i>R</i>)-5-[(<i>R</i>)-1,2-Dihydroxyethyl]-2,2-dimethyltetrahydrofuro[2,3-<i>d</i>][1,3]dioxol-6-yl}methyl methanesulfonate'
_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                 98.9130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.57940(10)
_cell_length_b                   15.6118(3)
_cell_length_c                   8.0653(2)
_cell_measurement_reflns_used    7583
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     694.04(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2004)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5266
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.213
_refine_ls_abs_structure_details 'Flack (1983), 1528 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.064(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.0938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                3005
_reflns_number_total             3185
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zp2012sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2239311
_cod_database_fobs_code          2239311