data_2007009
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  253
_journal_page_last  256
_publ_section_title
;
Complex Network of Hydrogen Bonds in 3-Aminopyrazole-4-carboxylic Acid
;
loop_
_publ_author_name
  'Dobson, Allison J.'
  'Gerkin, Roger E.'
_chemical_name_common  '3-aminopyrazole-4-carboxylic acid'
_chemical_formula_moiety  'C4 H5 N3 O2 '
_chemical_formula_sum  'C4 H5 N3 O2'
_chemical_formula_weight  127.10
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x, 1/2 +y, -z'
_cell_length_a  4.7000(10)
_cell_length_b  5.0228(8)
_cell_length_c  10.8995(6)
_cell_angle_alpha  90
_cell_angle_beta  90.000(10)
_cell_angle_gamma  90
_cell_volume  257.32(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.640
_diffrn_ambient_temperature  296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
  O1  .4826(3)  .7204  .82420(10)
  .0383(4) Uij ? ?
  O2  .3876(3)  .6344(5)  .62640(10)
  .0412(4) Uij ? ?
  N1  -.2054(3) 1.2444(5)  .6635(2)  .0433(5) Uij ? ?
  N2  -.1466(4) 1.3077(4)  .7820(2)  .0421(5) Uij ? ?
  N3  .1557(4) 1.1506(5)  .9378(2)  .0482(5) Uij ? ?
  C3  .0592(4) 1.1451(5)  .8202(2)  .0354(5) Uij ? ?
  C4  .1336(4)  .9736(5)  .7245(2)  .0313(5) Uij ? ?
  C5  -.0411(4) 1.0468(5)  .6269(2)  .0393(6) Uij ? ?
  C6  .3444(4)  .7639(5)  .7232(2)  .0344(5) Uij ? ?
  H1  -.3430 1.3496  .6279  .0518 Uiso calc N1
  H2  -.2554 1.4323  .8225  .0501 Uiso calc N2
  H3  .1336 1.3068  .9806  .0576 Uiso calc N3
  H4  .3387 1.0875  .9487  .0576 Uiso calc N3
  H5  -.0444  .9740  .5447  .0463 Uiso calc C5
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1  .0387(7)  .0358(9)  .0404(8)  .0116(7)  -.0059(6)  .0004(7)
  O2  .0401(8)  .0391(8)  .0443(9)  .0146(7)  -.0043(6)  -.0071(8)
  N1  .0353(9)  .0420(10)
  .0530(10)
  .0078(9)  -.0093(8)  .0127(9)
  N2  .0421(10)  .0276(10)  .0570(10)
  .0117(8)  .0155(8)  .0009(9)
  N3  .0690(10)
  .0363(10)  .0396(10)  .0060(10)
  .0038(9)  -.0016(10)
  C3  .0370(10)
  .0241(9)  .0450(10)
  -.0012(9)  .0089(9)  .0040(10)
  C4  .0289(9)  .0267(9)  .0380(10)
  .0021(8)  .0016(8)  .0028(9)
  C5  .0300(10)
  .0340(10)
  .0540(10)
  .0061(9)  -.0023(10)  .0096(10)
  C6  .0252(9)  .0251(10)  .0530(10)
  .0016(8)  .0009(8)  .0038(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C6 ? ? 1.297(2) yes
  O2 C6 ? ? 1.255(2) yes
  N1 N2 ? ? 1.359(2) yes
  N1 C5 ? ? 1.319(2) yes
  N1 H1 ? ?  .92 no
  N2 C3 ? ? 1.332(2) yes
  N2 H2 ? ?  .92 no
  N3 C3 ? ? 1.360(2) yes
  N3 H3 ? ?  .92 no
  N3 H4 ? ?  .92 no
  C3 C4 ? ? 1.397(3) yes
  C4 C5 ? ? 1.393(3) yes
  C4 C6 ? ? 1.446(3) yes
  C5 H5 ? ?  .97 no