4-Amino-2-methylthio-6-oxo-1,6-dihydropyrimidine and its 1-methyl derivative and 4-amino-2-methoxy-1-methyl-6-oxo-1,6-dihydropyrimidine and its 5-nitroso derivative
Low, John N.; Scrimgeour, Sheelagh N.; Egglishaw, Clare; Howie, R. Alan; Moreno-Carretero, Miguel N.; Hueso-Ureña, Francisco; Acta Crystallographica Section C 50 (1994) 1329–1333; doi:10.1107/S0108270194000946

data_2009951
_publ_section_title
;
 4-Amino-2-methylthio-6-oxo-1,6-dihydropyrimidine and its 1-methyl
 derivative and 4-amino-2-methoxy-1-methyl-6-oxo-1,6-dihydropyrimidine
 and its 5-nitroso derivative
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1329
_journal_page_last               1333
_journal_paper_doi               10.1107/S0108270194000946
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C5 H7 N3 O S, 3(H2 O)'
_chemical_formula_sum            'C5 H13 N3 O4 S'
_chemical_formula_weight         211.23
_chemical_name_systematic
;
4-amino-1,6-dihydro-2-methylthio-6-oxopyrimidine trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.880(2)
_cell_angle_beta                 98.86(3)
_cell_angle_gamma                111.50(3)
_cell_formula_units_Z            2
_cell_length_a                   6.848(4)
_cell_length_b                   6.865(2)
_cell_length_c                   11.763(4)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.50
_cell_measurement_theta_min      8.00
_cell_volume                     499.6(4)
_computing_cell_refinement       'Nicolet P3 software'
_computing_data_collection       'Nicolet P3 software'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    PLUTON-92
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SHELX86
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nicolet P3 four circle diffractometer'
_diffrn_measurement_method       '\w scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1741
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.26
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prism
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.25
_refine_ls_goodness_of_fit_obs   2.80
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1438
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.042
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1438
_reflns_number_total             1738
_reflns_observed_criterion       Inet>2.5\s(Inet)
_cod_data_source_file            ha1089.cif
_cod_data_source_block           AMT
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C5 H13 N3 O4 S '
_cod_database_code               2009951