Methyl (2'<i>R</i>,3'<i>R</i>)-2-azido-2,6-dideoxy-3,4-<i>O</i>-(2',3'-dimethoxybutane-2',3'-diyl)-α-<small>L</small>-glucopyranoside
Barnes, John C.; Brimacombe, John S.; Connolly, Lisa M. C.; Dix, Alexander P.; Acta Crystallographica Section E 58 (2002) o227–o228; doi:10.1107/S1600536802001940

data_2200906
_publ_section_title
;Methyl
 (2'<i>R</i>,3'<i>R</i>)-2-azido-2,6-dideoxy-3,4-<i>O</i>-(2',3'-dimethoxybutane-2',3'-diyl)-\a-<small>L</small>-glucopyranoside
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o227
_journal_page_last               o228
_journal_paper_doi               10.1107/S1600536802001940
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C13 H23 N3 O6'
_chemical_formula_moiety         'C13 H23 N3 O6'
_chemical_formula_sum            'C13 H23 N3 O6'
_chemical_formula_weight         317.34
_chemical_melting_point          88.5(5)
_chemical_name_systematic
;
(2'R,3'R)-methyl 2-azido-2,6-dideoxy-3,4-O-(2',3'-dimethoxybutane-
2',3'-diyl)-\a-L-glucopyranoside.
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.065(4)
_cell_length_b                   10.512(16)
_cell_length_c                   30.696(10)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.13
_cell_volume                     3248(5)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1990)'
_computing_data_reduction        MADNES
_computing_molecular_graphics
'PLUTON92 (Spek, 1992) and PLATON92 (Spek, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .881
_diffrn_measured_fraction_theta_max .881
_diffrn_measurement_device_type  'Enraf-Nonius FAST system'
_diffrn_measurement_method       'see exptl_special_details'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0733
_diffrn_reflns_av_sigmaI/netI    .1160
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11775
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .10
_refine_diff_density_max         .142
_refine_diff_density_min         -.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .723
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .723
_refine_ls_R_factor_all          .0657
_refine_ls_R_factor_gt           .0323
_refine_ls_shift/su_max          .027
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0051P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0540
_refine_ls_wR_factor_ref         .0583
_reflns_number_gt                1724
_reflns_number_total             2861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6016.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '88-89' was changed to '88.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '88-89' was changed to '88.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200906
_cod_database_fobs_code          2200906