First Example of a Crystalline Urazole Nucleoside: (1<i>R</i>,2<i>R</i>)-Urazole-α-<small>D</small>-pyranosyl-2-deoxyriboside
Robinson, P. D.; Meyers, C. Y.; Kolb, V. M.; Colloton, P. A.; Acta Crystallographica Section C 52 (1996) 1215–1218; doi:10.1107/S0108270195015873

data_2004880
_publ_section_title
;
 First Example of a Crystalline Urazole Nucleoside:
 (1<i>R</i>,2<i>R</i>)-Urazole-\a-<small>D</small>-pyranosyl-2-deoxyriboside
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1215
_journal_page_last               1218
_journal_paper_doi               10.1107/S0108270195015873
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C7 H11 N3 O5'
_chemical_formula_weight         217.18
_chemical_name_systematic
;
1-(2-deoxy-\a-D-erythro-pentopyranosyl)
1-(R),2-(R),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                90.0
_cell_angle_beta                 97.20(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.539(2)
_cell_length_b                   5.229(6)
_cell_length_c                   10.268(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      10.43
_cell_measurement_theta_min      9.18
_cell_volume                     454.9(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'FINISH TEXSAN, PLATON (Spek, 1990)'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5S diffractometer'
_diffrn_measurement_method       '\w/2\q (rate 3\% min^-1^ in \w, 3 reps. max)'
_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  0.022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1789
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.13
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type
'empirical, \y-scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       'bladed fragment'
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details
;
determined from the known absolute chirality of the D-2-deoxyribopyranosyl
moiety.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment
'refxyz (H2, H4, H7', H8'), others riding (C-H 0.95\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         821
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          821
_reflns_number_total             898
_reflns_observed_criterion       '[I > \s(I)]'
_cod_data_source_file            fg1140.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        454.9(8)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004880