3-Deoxy-1,2-<i>O</i>-isopropylidene-3-<i>C</i>-methyl-5-<i>O</i>-(<i>p</i>-tolylsulfonyl)-<small>D</small>-ribofuranose
Hector Novoa de Armas; Bogdan Doboszewski; Piet Herdewijn; Norbert Blaton; Acta Crystallographica Section E 63 (2007) o2678–o2680; doi:10.1107/S1600536807018624

data_2213306
_publ_section_title
3-Deoxy-1,2-<i>O</i>-isopropylidene-3-<i>C</i>-methyl-5-<i>O</i>-(<i>p</i>-tolylsulfonyl)-<small>D</small>-ribofuranose
_journal_coeditor_code           FJ2012
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2678
_journal_page_last               o2680
_journal_paper_doi               10.1107/S1600536807018624
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H22 O6 S'
_chemical_formula_moiety         'C16 H22 O6 S'
_chemical_formula_sum            'C16 H22 O6 S'
_chemical_formula_weight         342.40
_chemical_name_systematic
;
3-Deoxy-1,2-<i>O</i>-isopropylidene-3-C-methyl-5-<i>O</i>-(<i>p</i>-\
tolylsulfonyl)-D-ribofuranose
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7521(3)
_cell_length_b                   11.6202(4)
_cell_length_c                   19.0242(11)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.880
_cell_measurement_theta_min      11.195
_cell_volume                     1713.72(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2295
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.19
_diffrn_reflns_theta_min         4.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'[(North <i>et al.</i>,  1968) and XEMP (Siemens, 1989)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.257
_refine_ls_abs_structure_details 'Flack (1983), with 210 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0202(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.1932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                2049
_reflns_number_total             2113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2012.cif
_cod_data_source_block           II
_cod_database_code               2213306