5-Deoxy-5-<i>C</i>-(5-ethoxycarbonyl-1,2,3-triazol-1-yl)-1,2-<i>O</i>-isopropylidene-α-<small>D</small>-xylofuranose
Horton, D.; Levine, B. R.; Norris, P.; Luck, R. L.; Silverton, J. V.; Acta Crystallographica Section C 53 (1997) 120–122; doi:10.1107/S0108270196012097

data_2005858
_publ_section_title
5-Deoxy-5-<i>C</i>-(5-ethoxycarbonyl-1,2,3-triazol-1-yl)-1,2-<i>O</i>-isopropylidene-\a-<small>D</small>-xylofuranose
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              120
_journal_page_last               122
_journal_paper_doi               10.1107/S0108270196012097
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C13 H19 N3 O6'
_chemical_formula_sum            'C13 H19 N3 O6'
_chemical_formula_weight         313.315
_chemical_name_systematic
;    5-Deoxy-1,2-O-isopropylidene-5-C-(5-carboethoxy-1,2,3-triazol-1-yl)-
\a-D-xylofuranose
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.77(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.493(1)
_cell_length_b                   11.426(1)
_cell_length_c                   14.932(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    296
_cell_measurement_theta_max      21
_cell_measurement_theta_min      12
_cell_volume                     1579.6(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    MolEN
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'copper K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3591
_diffrn_reflns_theta_max         74
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.85
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details
'assigned to agree with the known chirality of the sugar moiety'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.19
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     404
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.25
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          3379
_reflns_number_total             3591
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            fg1203.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1579.5(5)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005858