Methyl 6-azido-6-deoxy-α-<small>D</small>-galactoside
Cheng, Janice M. H.; Gulab, Shivali A.; Timmer, Mattie S. M.; Stocker, Bridget L.; Gainsford, Graeme J.; Acta Crystallographica Section E 67 (2011) o1941–o1942; doi:10.1107/S1600536811025323

data_2231081
_publ_section_title
;
 Methyl 6-azido-6-deoxy-\a-<small>D</small>-galactoside
;
_journal_coeditor_code           FJ2434
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1941
_journal_page_last               o1942
_journal_paper_doi               10.1107/S1600536811025323
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H13 N3 O5'
_chemical_formula_moiety         'C7 H13 N3 O5'
_chemical_formula_sum            'C7 H13 N3 O5'
_chemical_formula_weight         219.20
_chemical_name_common
;
Methyl 6-azido-6-deoxy-\a-D-galactoside
;
_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                 102.117(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8272(5)
_cell_length_b                   7.8358(6)
_cell_length_c                   11.0387(10)
_cell_measurement_reflns_used    4158
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.7
_cell_measurement_theta_min      6.99
_cell_volume                     492.81(7)
_computing_cell_refinement
;
FSProcess in PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction
;
FSProcess in PROCESS-AUTO (Rigaku, 1998)
;
_computing_molecular_graphics
;
ORTEP in WinGX (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (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
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type
;
Rigaku Spider
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator
;
Rigaku VariMax-HF Confocal Optical System
;
_diffrn_radiation_source
;
 Rigaku MM007 rotating anode
;
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4122
_diffrn_reflns_theta_full        56.89
_diffrn_reflns_theta_max         56.89
_diffrn_reflns_theta_min         6.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.5813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.238
_refine_ls_abs_structure_details 'Flack (1983), 491 Friedel pairs'
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       0.020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1114
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0786P)^2^+0.1967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                1039
_reflns_number_total             1114
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2434.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231081
_cod_database_fobs_code          2231081