1,2-<i>O</i>-Isopropylidene-6-thio-α-<small>D</small>-glucofuranose
Luboradzki, Roman; Pakulski, Zbigniew; Piekutowska, Marta; Acta Crystallographica Section E 62 (2006) o5832–o5833; doi:10.1107/S1600536806049634

data_2211269
_publ_section_title
;
 1,2-<i>O</i>-Isopropylidene-6-thio-\a-<small>D</small>-glucofuranose
;
_journal_coeditor_code           AT2162
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5832
_journal_page_last               o5833
_journal_paper_doi               10.1107/S1600536806049634
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H16 O5 S'
_chemical_formula_moiety         'C9 H16 O5 S'
_chemical_formula_sum            'C9 H16 O5 S'
_chemical_formula_weight         236.28
_chemical_name_systematic
;
1,2-O-Isopropylidene-6-thio-\a-D-glucofuranose
;
_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                 106.563(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1655(8)
_cell_length_b                   5.8452(5)
_cell_length_c                   10.5282(9)
_cell_measurement_reflns_used    1135
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     540.64(8)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
128 frames via \f rotation
(rotation angle 2.0\%) and 2*200 s per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3891
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'poor quality needle'
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.452
_refine_ls_abs_structure_details 'Flack (1983), 955 Freidel pairs'
_refine_ls_abs_structure_Flack   -0.04(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+1.2765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                2020
_reflns_number_total             2324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2162.cif
_cod_data_source_block           I
_cod_original_cell_volume        540.58(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2211269
_cod_database_fobs_code          2211269