4-Hydroxymethyl-1-(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranosyl)-1,2,3-triazole
Brendan L. Wilkinson; Laurent F. Bornaghi; Todd A. Houston; Sally-Ann Poulsen; Alan R. White; Acta Crystallographica Section E 62 (2006) o5065–o5067; doi:10.1107/S1600536806040864

data_2211186
_publ_section_title
4-Hydroxymethyl-1-(2,3,4,6-tetra-<i>O</i>-acetyl-\b-<small>D</small>-glucopyranosyl)-1,2,3-triazole
_journal_coeditor_code           SF2008
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5065
_journal_page_last               o5067
_journal_paper_doi               10.1107/S1600536806040864
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H23 N3 O10'
_chemical_formula_moiety         'C17 H23 N3 O10'
_chemical_formula_sum            'C17 H23 N3 O10'
_chemical_formula_weight         429.38
_chemical_name_systematic
;
4-hydroxymethyl-1-(2',3',4',6'-tetra-O-acetyl-\b-D-glucopyranosyl)
-1,2,3-triazole
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 104.504(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8103(19)
_cell_length_b                   9.3896(16)
_cell_length_c                   7.6195(11)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.9
_cell_volume                     1025.8(3)
_computing_cell_refinement       'MSC/AFC7 Diffractometer Control'
_computing_data_collection
'MSC/AFC7 Diffractometer Control (Molecular Structure Corporation, 1999)'
_computing_data_reduction
'teXsan for Windows (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'teXsan for Windows and PLATON (Spek, 2003)'
_computing_structure_refinement
'teXsan for Windows and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'teXsan for Windows'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2399
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0.46
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.1059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                1460
_reflns_number_total             1922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf2008.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2211186
_cod_database_fobs_code          2211186