2-Methylthio-5-nitroso-6-<i>N</i>-(2,3,4-tri-<i>O</i>-acetyl-β-<small>D</small>-xylopyranosyl)amino-4(3<i>H</i>)-pyrimidinone
Cobo, J.; Melguizo, M.; Sánchez, A.; Nogueras, M.; Low, J. N.; Ferguson, G.; Acta Crystallographica Section C 52 (1996) 148–150; doi:10.1107/S0108270195012595

data_2004340
_publ_section_title
2-Methylthio-5-nitroso-6-<i>N</i>-(2,3,4-tri-<i>O</i>-acetyl-\b-<small>D</small>-xylopyranosyl)amino-4(3<i>H</i>)-pyrimidinone
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              148
_journal_page_last               150
_journal_paper_doi               10.1107/S0108270195012595
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C16 H20 N4 O9 S1'
_chemical_formula_sum            'C16 H20 N4 O9 S'
_chemical_formula_weight         444.42
_chemical_name_systematic
;
2-methylthio-5-nitroso-6-N-(2,3,4-tri-O-acetyl-\b-D-xylopyranosyl)amino-
pyrimidin-4-(3H)-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9874(4)
_cell_length_b                   10.647(2)
_cell_length_c                   27.0341(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      12.15
_cell_measurement_theta_min      6.15
_cell_volume                     2011.2(4)
_computing_cell_refinement
'Enraf-Nonius SET4 (de Boer & Duisenberg, 1984) and CELDIM'
_computing_data_collection       'CAD-4/PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX94, PLATON and PLUTON (Spek 1995b)'
_computing_publication_material  'NRCVAX94, SHELXL93  and WordPerfect'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SOLVER in NRCVAX'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.1242
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2520
_diffrn_reflns_theta_max         26.9
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.388
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.3(3)'
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.913
_refine_ls_goodness_of_fit_obs   1.198
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL93 defaults, C---H 0.96--0.98, N---H 0.86\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_restrained_S_obs      1.198
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_obs          0.0575
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1176P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1967
_refine_ls_wR_factor_obs         0.1578
_reflns_number_observed          1099
_reflns_number_total             2520
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1309.cif
_cod_data_source_block           sp14g
_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_cell_volume        2011.1(4)
_cod_original_formula_sum        'C16 H20 N4 O9 S1'
_cod_database_code               2004340