First Example of a Crystalline Urazole Nucleoside with an <small>L</small>-Configured Sugar. (1<i>S</i>,2<i>S</i>)-Urazole α-<small>L</small>-Pyranosyl-2-deoxyriboside
Robinson, Paul D.; Kolb, Vera M.; Colloton, Patricia A.; Meyers, Cal Y.; Acta Crystallographica Section C 53 (1997) IUC9700003–; doi:10.1107/S0108270197099514

data_2006145
_publ_section_title
;
 First Example of a Crystalline Urazole Nucleoside with an
 <small>L</small>-Configured Sugar. (1<i>S</i>,2<i>S</i>)-Urazole
 \a-<small>L</small>-Pyranosyl-2-deoxyriboside
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700003
_journal_paper_doi               10.1107/S0108270197099514
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C7 H11 N3 O5'
_chemical_formula_sum            'C7 H11 N3 O5'
_chemical_formula_weight         217.19
_chemical_name_systematic
;
1-(2-deoxy-\a-L-erythro-pentopyranosyl) 1-(S),2-(S),
4-triazolidine-3,5-dione
;
_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                90.00
_cell_angle_beta                 97.191(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5400(11)
_cell_length_b                   5.2249(14)
_cell_length_c                   10.2686(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      21.8
_cell_volume                     454.59(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation,1996)
;
_computing_data_reduction
;
TEXSAN PROCESS  (Molecular Structure Corporation, 1995)
;
_computing_molecular_graphics    'TEXSAN ORTEP (Johnson, 1965)'
_computing_publication_material
;
TEXSAN, SHELXL-93, and PLATON (Spek, 1990)
;
_computing_structure_refinement  'TEXSAN LS and SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'TEXSAN SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method       '\w (rate 3\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1902
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.40
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.173
_refine_ls_abs_structure_details
;
Ascertained from the known configuration of the
L-2-deoxyribose substrate.
;
_refine_ls_abs_structure_Flack   -0.8(12)
_refine_ls_extinction_coef       0.013(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.0102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1019
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                1392
_reflns_number_total             1805
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            qb0001.cif
_cod_data_source_block           default
_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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006145