2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid monohydrate
Law, Ga-Lai; Szeto, Lap; Wong, Wing-Tak; Acta Crystallographica Section E 60 (2004) o1072–o1074; doi:10.1107/S1600536804012267

data_2203790
_publ_section_title
;
 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1072
_journal_page_last               o1074
_journal_paper_doi               10.1107/S1600536804012267
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C5 H4 N2 O4, H2 O'
_chemical_formula_moiety         'C5 H4 N2 O4, H2 O'
_chemical_formula_sum            'C5 H6 N2 O5'
_chemical_formula_weight         174.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.876(2)
_cell_length_b                   20.352(4)
_cell_length_c                   8.664(2)
_cell_measurement_reflns_used    16902
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1359.1(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2001)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.9759
_diffrn_measured_fraction_theta_max 0.9759
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16902
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720.00
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3154
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + \s(Fo^2^) + 0.015]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                2050
_reflns_number_total             3154
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            na6327.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203790
_cod_database_fobs_code          2203790