6-Azido-6-deoxy-α-<small>L</small>-galactose (6-azido-<small>L</small>-fucose) monohydrate
Booth, K. Victoria; Jenkinson, Sarah F.; Rao, Devendar; Simonisi, Tsuyosi; Fleet, George W. J.; Izumori, Ken; Watkin, David J.; Acta Crystallographica Section E 64 (2008) o1568–o1569; doi:10.1107/S1600536808022563

data_2219093
_publ_section_title
;
 6-Azido-6-deoxy-\a-<small>L</small>-galactose
 (6-azido-<small>L</small>-fucose) monohydrate
;
_journal_coeditor_code           LH2654
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1568
_journal_page_last               o1569
_journal_paper_doi               10.1107/S1600536808022563
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H11 N3 O5, H2 O'
_chemical_formula_moiety         'C6 H11 N3 O5, H2 O'
_chemical_formula_sum            'C6 H13 N3 O6'
_chemical_formula_weight         223.19
_chemical_name_common
;
6-azido-L-fucose monohydrate
;
_chemical_name_systematic
;
6-Azido-6-deoxy-\a-L-galactose monohydrate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9687(3)
_cell_length_b                   7.7395(4)
_cell_length_c                   20.9768(11)
_cell_measurement_reflns_used    2018
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     969.02(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7317
_diffrn_reflns_theta_full        25.777
_diffrn_reflns_theta_max         27.422
_diffrn_reflns_theta_min         5.175
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1095
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000272
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0726
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                792
_reflns_number_total             1296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2654.cif
_cod_data_source_block           I
_cod_database_code               2219093
_cod_database_fobs_code          2219093