The Molecular Structure of 1,2:5,6-Di-O-isopropylidene-3-O-toluenesulfonyl-α-D-glucofuranose
Mamat, Constantin; Peppel, Tim; Köckerling, Martin; Crystals 2 (2012) 105–109; doi:10.3390/cryst2010105

data_1508375
_publ_contact_author_address
;
Universit\"at Rostock
Institut f\"ur Chemie
Abt. Anorganische Chemie-Festk\"orperchemie
Albert-Einstein-Str. 3a
D-18059 Rostock
Germany
;
_publ_contact_author_email       Martin.Koeckerling@uni-rostock.de
_publ_contact_author_fax         '++49 381 6382'
_publ_contact_author_name        'K\"ockerling, Martin'
_publ_contact_author_phone       '++49 381 6390'
_publ_section_title
;
 The Molecular Structure of
 1,2:5,6-Di-O-isopropylidene-3-O-toluenesulfonyl-\a-D-glucofuranose
;
_journal_issue                   1
_journal_name_full               Crystals
_journal_page_first              105
_journal_page_last               109
_journal_paper_doi               10.3390/cryst2010105
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C19 H26 O8 S'
_chemical_formula_sum            'C19 H26 O8 S'
_chemical_formula_weight         414.46
_chemical_name_systematic
;
1,2:5,6-Di-O-isopropylidene-3-O-tosyl-\a-D-glucofuranose 
;
_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           'ct.exe (M. K\"ockerling, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7945(7)
_cell_length_b                   10.1945(7)
_cell_length_c                   21.306(1)
_cell_measurement_reflns_used    6725
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.88
_cell_volume                     2127.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  '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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18550
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         4.36
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.8767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-Nonius SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_coef       0.004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0691P)^2^+0.5161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                5405
_reflns_number_total             6469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C19H26O8S_crystals-02-00105-s001_P212121_DC119.cif
_cod_data_source_block           MF08CM_chateigner_1508375
_cod_database_code               1508375