1-<i>O</i>-Benzyl-2,3-<i>O</i>-isopropylidene-6-<i>O</i>-tosyl-α-<small>L</small>-sorbofuranose
Reed, John H.; Turner, Peter; Kato, Atsushi; Houston, Todd A.; Simone, Michela I.; Acta Crystallographica Section E 69 (2013) o1069–o1070; doi:10.1107/S1600536813015638

data_2238209
_publ_section_title
;
 1-<i>O</i>-Benzyl-2,3-<i>O</i>-isopropylidene-6-<i>O</i>-tosyl-\a-<small>L</small>-sorbofuranose
;
_journal_coeditor_code           LH5615
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1069
_journal_page_last               o1070
_journal_paper_doi               10.1107/S1600536813015638
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C23 H28 O8 S'
_chemical_formula_moiety         'C23 H28 O8 S'
_chemical_formula_sum            'C23 H28 O8 S'
_chemical_formula_weight         464.51
_chemical_name_common
1-<i>O</i>-Benzyl-2,3-<i>O</i>-isopropylidene-6-<i>O</i>-tosyl-\a-L-sorbofuranose
_chemical_name_systematic
;{(3a<i>S</i>,5<i>S</i>,6<i>R</i>,6a<i>S</i>)-3a-[(Benzyloxy)methyl]-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-<i>d</i>][1,3]dioxol-5-yl}methyl
4-methylbenzenesulfonate
;
_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                 104.696(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6192(3)
_cell_length_b                   5.56490(10)
_cell_length_c                   19.0631(3)
_cell_measurement_reflns_used    13737
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.2105
_cell_measurement_theta_min      4.0377
_cell_volume                     2321.04(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
XTAL3.6 (Hall <i>et al.</i>, 1999), ORTEPII (Johnson, 1976),
<i>SHELXLE</i>
(H\"ubschle
<i>et al.</i>, 2011), Mercury (Macrae <i>et al.</i>, 2006)
and  WinGX (Farrugia, 2012)
;
_computing_publication_material  'publCIF (Westrip, (2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24544
_diffrn_reflns_theta_full        76.40
_diffrn_reflns_theta_max         76.40
_diffrn_reflns_theta_min         4.04
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.270
_refine_ls_abs_structure_details 'Flack (1983), 2165 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4672
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                4541
_reflns_number_total             4672
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5615.cif
_cod_data_source_block           I
_cod_original_cell_volume        2321.04(6)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2238209
_cod_database_fobs_code          2238209