6-Amino-5-hydroxyiminomethyl-1-methyluracil Hydrate
Low, J. N.; Whyte, E. R.; Ferguson, G.; Moreno-Carretero, M. N.; Hueso-Ureña, F.; Acta Crystallographica Section C 52 (1996) 170–172; doi:10.1107/S0108270195013229

data_2004343
_publ_section_title
;
 6-Amino-5-hydroxyiminomethyl-1-methyluracil Hydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              170
_journal_page_last               172
_journal_paper_doi               10.1107/S0108270195013229
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C6 H8 N4 O3, H2 O1'
_chemical_formula_moiety         'C6 H10 N4 O4'
_chemical_formula_sum            'C6 H10 N4 O4'
_chemical_formula_weight         202.18
_chemical_name_systematic
;
6-Amino-1-methyl-5-hydroxoiminomethyluracil Hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.752(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6528(6)
_cell_length_b                   8.9800(9)
_cell_length_c                   20.5944(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      15.50
_cell_measurement_theta_min      8
_cell_volume                     860.08(15)
_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 NRCVAX94'
_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  0.015
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2083
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        'variation 1.3'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.968
_refine_ls_goodness_of_fit_obs   1.152
_refine_ls_hydrogen_treatment
;H atoms riding (SHELXL93 defaults, C---H 0.93--0.96, N---H 0.86, O---H
 0.82\%A)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_restrained_S_obs      1.152
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         0.000
_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^) + (0.0560P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1159
_refine_ls_wR_factor_obs         0.1020
_reflns_number_observed          1079
_reflns_number_total             1865
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1318.cif
_cod_data_source_block           HOX1MeO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        860.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004343