Bis(3-deoxy-1,2-<i>O</i>-isopropylidene-α-<small>D</small>-glucofuranos-3-yl) disulfide
Luboradzki, Roman; Pakulski, Zbigniew; Acta Crystallographica Section E 63 (2007) o3573–o3573; doi:10.1107/S1600536807035064

data_2214491
_publ_section_title
;Bis(3-deoxy-1,2-<i>O</i>-isopropylidene-\a-<small>D</small>-glucofuranos-3-yl)
 disulfide
;
_journal_coeditor_code           AT2343
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3573
_journal_page_last               o3573
_journal_paper_doi               10.1107/S1600536807035064
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H30 O10 S2'
_chemical_formula_moiety         'C18 H30 O10 S2'
_chemical_formula_sum            'C18 H30 O10 S2'
_chemical_formula_weight         470.54
_chemical_name_systematic
;
Bis(3-deoxy-1,2-<i>O</i>-isopropylidene-\a-D-glucofuranos-3-yl) disulfide
;
_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           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                   8.72660(10)
_cell_length_b                   14.4778(4)
_cell_length_c                   17.8606(5)
_cell_measurement_reflns_used    17407
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2256.54(9)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean
;
1242 (horizontal) x 1152 (vertical) pixels,
 CCD pixel size is 22.5 x 22.5 \mm
which gives at the imput a pixel of 110 x 110 \mm
(with 2 x 2 binning)
;
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
189 frames via \f rotation
(rotation angle 1.9\%) and 2*287 s per frame
and 13 frames via \w rotation
(rotation angle 1.9\%) and 2*287 s per frame
;
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22012
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.206
_refine_ls_abs_structure_details 'Flack (1983), 2211 Freidel pairs'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0134P)^2^+1.4932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                4969
_reflns_number_total             5134
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            at2343.cif
_cod_data_source_block           I
_cod_database_code               2214491
_cod_database_fobs_code          2214491