2,3,4,6-Tetra-<i>O</i>-acetyl-α-<small>D</small>-glucopyranosyl azide
Dedola, Simone; Nepogodiev, Sergey A.; Hughes, David L.; Field, Robert A.; Acta Crystallographica Section C 64 (2008) o445–o446; doi:10.1107/S0108270108020702

data_2016701
_publ_section_title
;
 2,3,4,6-Tetra-<i>O</i>-acetyl-\a-<small>D</small>-glucopyranosyl azide
;
_journal_coeditor_code           BM3053
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o445
_journal_page_last               o446
_journal_paper_doi               10.1107/S0108270108020702
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H19 N3 O9'
_chemical_formula_moiety         'C14 H19 N3 O9'
_chemical_formula_sum            'C14 H19 N3 O9'
_chemical_formula_weight         373.32
_chemical_name_systematic
;
2,3,4,6-tetra-O-acetyl-\a-D-glucopyranosyl azide
;
_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           'SHELXL97 and CrysAlis RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.742(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.806(4)
_cell_length_b                   7.9840(13)
_cell_length_c                   11.0107(8)
_cell_measurement_reflns_used    474
_cell_measurement_temperature    140.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.9
_cell_volume                     894.1(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140.0(10)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3/CCD'
_diffrn_measurement_method       'Thin-slice \f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8905
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.060
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.6(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3125
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0523P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                2216
_reflns_number_total             3125
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3053.cif
_cod_data_source_block           I
_cod_original_cell_volume        894.1(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2016701
_cod_database_fobs_code          2016701