[Journal logo]

Volume 69 
Part 6 
Page o885  
June 2013  

Received 29 April 2013
Accepted 8 May 2013
Online 15 May 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.004 Å
R = 0.048
wR = 0.124
Data-to-parameter ratio = 9.4
Details
Open access

Pyrimidine-4-carboxylic acid

aInstitute of Nuclear Chemistry and Technology, ul. Dorodna 16, 03-195 Warszawa, Poland
Correspondence e-mail: j.leciejewicz@ichtj.waw.pl

The crystal structure of the title compound, C5H4N2O2, is built of acid molecules located on a mirror plane. They form sheets stacked along the b-axis direction. The molecules interact via O-H...N hydrogen bonds, forming [001] chains, and weak van der Waals interactions.

Related literature

For the structure of a Li complex with pyrimidine-4-carboxylate and aqua ligands, see: Starosta & Leciejewicz (2012[Starosta, W. & Leciejewicz, J. (2012). Acta Cryst. E68, m1065-m1066.]).

[Scheme 1]

Experimental

Crystal data
  • C5H4N2O2

  • Mr = 124.10

  • Monoclinic, P 21 /m

  • a = 6.0080 (12) Å

  • b = 6.3519 (13) Å

  • c = 7.4834 (15) Å

  • [beta] = 112.20 (3)°

  • V = 264.41 (9) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.12 mm-1

  • T = 293 K

  • 0.17 × 0.16 × 0.06 mm

Data collection
  • Kuma KM-4 four-circle diffractometer

  • Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008[Oxford Diffraction (2008). CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.]) Tmin = 0.973, Tmax = 0.994

  • 1981 measured reflections

  • 545 independent reflections

  • 349 reflections with I > 2[sigma](I)

  • Rint = 0.129

  • 3 standard reflections every 200 reflections intensity decay: 0.9%

Refinement
  • R[F2 > 2[sigma](F2)] = 0.048

  • wR(F2) = 0.124

  • S = 1.00

  • 545 reflections

  • 58 parameters

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 0.15 e Å-3

  • [Delta][rho]min = -0.34 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1...N1i 1.04 (4) 1.62 (4) 2.660 (3) 179 (3)
Symmetry code: (i) x, y, z-1.

Data collection: KM-4 Software (Kuma, 1996[Kuma (1996). KM-4 Software. Kuma Diffraction Ltd, Wroclaw, Poland.]); cell refinement: KM-4 Software; data reduction: DATAPROC (Kuma, 2001[Kuma (2001). DATAPROC. Kuma Diffraction Ltd, Wroclaw, Poland.]); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BT6903 ).


References

Kuma (1996). KM-4 Software. Kuma Diffraction Ltd, Wroclaw, Poland.
Kuma (2001). DATAPROC. Kuma Diffraction Ltd, Wroclaw, Poland.
Oxford Diffraction (2008). CrysAlis RED. Oxford Diffraction Ltd, Yarnton, England.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Starosta, W. & Leciejewicz, J. (2012). Acta Cryst. E68, m1065-m1066.  [CSD] [CrossRef] [ChemPort] [details]


Acta Cryst (2013). E69, o885  [ doi:10.1107/S1600536813012610 ]

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.