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Volume 66 
Part 1 
Page o148  
January 2010  

Received 14 November 2009
Accepted 10 December 2009
Online 16 December 2009

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Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](C-C) = 0.003 Å
R = 0.041
wR = 0.108
Data-to-parameter ratio = 12.7
Details
Open access

5-(Methoxycarbonyl)thiophene-2-carboxylic acid

Guang-Ming Xia,a* Mu-Wei Ji,a Ping Lu,a Guo-Xin Suna and Wen-Fang Xub

aSchool of Chemistry and Chemical Engineering, University of Jinan, Ji'nan 250022, People's Republic of China, and bSchool of Pharmaceutical Sciences, Shandong University, Ji'nan 250012, People's Republic of China
Correspondence e-mail: chm_xiagm@ujn.edu.cn

In the title compound, C7H6O4S, a monoester derivative of 2,5-thiophenedicarboxylic acid, the carboxylic acid and the carboxylic acid ester groups are approximately coplanar with thiophene ring, making a dihedral angle of 3.1 (4) and 3.6 (4)°, respectively. In the crystal structure, molecules are connected by classical intermolecular O-H...O hydrogen bonds, forming centrosymmetric dimers.

Related literature

For a related structure, see: Zhao et al. (2009[Zhao, L., Liang, J., Yue, G., Deng, X. & He, Y. (2009). Acta Cryst. E65, m722.]).

[Scheme 1]

Experimental

Crystal data

  • C7H6O4S

  • Mr = 186.19

  • Monoclinic, P 21 /c

  • a = 18.2813 (18) Å

  • b = 5.9833 (6) Å

  • c = 7.3446 (8) Å

  • [beta] = 99.081 (1)°

  • V = 793.30 (14) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.38 mm-1

  • T = 298 K

  • 0.40 × 0.28 × 0.12 mm
Data collection

  • Siemens SMART APEX CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.864, Tmax = 0.956

  • 3914 measured reflections

  • 1398 independent reflections

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

  • Rint = 0.035
Refinement

  • R[F2 > 2[sigma](F2)] = 0.041

  • wR(F2) = 0.108

  • S = 0.96

  • 1398 reflections

  • 110 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.19 e Å-3

  • [Delta][rho]min = -0.26 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O4-H4...O3i 0.82 1.82 2.639 (2) 173
Symmetry code: (i) -x, -y+1, -z+1.

Data collection: SMART (Siemens, 1996[Siemens (1996). SMART and SAINT. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Siemens, 1996[Siemens (1996). SMART and SAINT. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; 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: RK2181 ).

Acknowledgements

This work was supported by the Shandong key scientific and technological project (2008 GG30002014).

References

Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Siemens (1996). SMART and SAINT. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.
Zhao, L., Liang, J., Yue, G., Deng, X. & He, Y. (2009). Acta Cryst. E65, m722.  [CSD] [CrossRef] [details]

Acta Cryst (2010). E66, o148  [ doi:10.1107/S1600536809053161 ]

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