3'-Azido-2',3'-dideoxy-5-hydroxymethyluridine
Li, J.; Kumar, S.V.P.; Stuart, A.L.; Tourigny, G.; Delbaere, L.T.J.; Gupta, S.V.; Acta Crystallographica Section C 50 (1994) 1626–1629; doi:10.1107/S0108270194001460

data_2010126
_publ_section_title
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 3'-Azido-2',3'-dideoxy-5-hydroxymethyluridine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1626
_journal_page_last               1629
_journal_paper_doi               10.1107/S0108270194001460
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H13 N5 O5'
_chemical_formula_sum            'C10 H13 N5 O5'
_chemical_formula_weight         283.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 91.43(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.4700(10)
_cell_length_b                   5.6590(6)
_cell_length_c                   17.700(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    287.0(10)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      13.53
_cell_volume                     1248.7(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0072
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1544
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_time  83.33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      1.523
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.163
_refine_ls_extinction_coef       g=7.01E-6(3)
_refine_ls_extinction_method
'(1+gI~c~)^-1^ applied to I~c~ (Larson, 1970)'
_refine_ls_goodness_of_fit_obs   4.285
_refine_ls_hydrogen_treatment
' All H-atom parameters refined except for two H atoms'
_refine_ls_number_parameters     224
_refine_ls_number_reflns         1403
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.0083
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          1403
_reflns_number_total             1403
_reflns_observed_criterion       '(all data used)'
_cod_data_source_file            st1088.cif
_cod_data_source_block           st1088_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2010126