3-Deoxy-1,2-di-<i>O</i>-isopropylidene-5-<i>O</i>-tosyl-<small>D</small>-<i>threo</i>-pentofuranose
Doboszewski, Bogdan; e Silva, Maria J.; Nazarenko, Alexander Y.; Nemykin, Victor N.; Acta Crystallographica Section E 68 (2012) o1109–o1110; doi:10.1107/S1600536812010884

data_2234488
_publ_section_title
;
 3-Deoxy-1,2-di-<i>O</i>-isopropylidene-5-<i>O</i>-tosyl-<small>D</small>-<i>threo</i>-pentofuranose
;
_journal_coeditor_code           ZL2463
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1109
_journal_page_last               o1110
_journal_paper_doi               10.1107/S1600536812010884
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H20 O6 S'
_chemical_formula_moiety         'C15 H20 O6 S'
_chemical_formula_sum            'C15 H20 O6 S'
_chemical_formula_weight         328.37
_chemical_melting_point          347.0(10)
_chemical_name_systematic
;
3-Deoxy-1,2-di-<i>O</i>-isopropylidene-5-<i>O</i>-tosyl-<i>D</i>-<i>threo</i>-
pentofuranose
;
_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                 96.414(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.93970(10)
_cell_length_b                   9.42510(10)
_cell_length_c                   15.4833(10)
_cell_measurement_reflns_used    14102
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      2.90
_cell_volume                     1586.46(11)
_computing_cell_refinement       '<i>HKL-2000</i> (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_reduction        '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1999) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II imaging plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14179
_diffrn_reflns_theta_full        65.49
_diffrn_reflns_theta_max         65.49
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.256
_refine_ls_abs_structure_details 'Flack (1983), 2059 Friedel pairs'
_refine_ls_abs_structure_Flack   0.005(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         4917
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0495P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                4440
_reflns_number_total             4917
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2463.cif
_cod_data_source_block           I
_cod_original_cell_volume        1586.46(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2234488
_cod_database_fobs_code          2234488