(1<i>R</i>,2<i>R</i>)-4-Methylurazole-α-<small>D</small>-pyranosyl-2-deoxyriboside from Reaction of 4-Methylurazole with 2-Deoxy-<small>D</small>-ribose
Meyers, Cal Y.; Hou, Yuqing; Kolb, Vera M.; Robinson, Paul D.; Acta Crystallographica Section C 53 (1997) 1502–1505; doi:10.1107/S0108270197007476

data_2006579
_publ_section_title
;(1<i>R</i>,2<i>R</i>)-4-Methylurazole-\a-<small>D</small>-pyranosyl-2-deoxyriboside
 from Reaction of 4-Methylurazole with 2-Deoxy-<small>D</small>-ribose
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1502
_journal_page_last               1505
_journal_paper_doi               10.1107/S0108270197007476
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C8 H13 N3 O5'
_chemical_formula_sum            'C8 H13 N3 O5'
_chemical_formula_weight         231.21
_chemical_name_systematic
;
1-(2-deoxy-\a-D-erythro-pentopyranosyl)-1-(R),2-(R)-4-methyl-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                 106.347(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9110(15)
_cell_length_b                   5.404(2)
_cell_length_c                   10.0873(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      18.78
_cell_measurement_theta_min      11.49
_cell_volume                     518.4(2)
_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, SHELXL93 and PLATON (Spek, 1990)'
_computing_structure_refinement  'TEXSAN LS and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'TEXSAN, SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       '\w (rate 4\% 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1839
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0.40
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.124
_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    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bladed
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.224
_refine_ls_abs_structure_details
'ascertained from the known configuration of the D-2-deoxyribose substrate'
_refine_ls_abs_structure_Flack   0.3(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_hydrogen_treatment
'H atoms treated by a mixture of independent and constrained refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1666
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1200
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                1150
_reflns_number_total             1666
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1326.cif
_cod_data_source_block           default
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006579