Received 14 November 2009
Accepted 10 December 2009
Online 16 December 2009
|Single-crystal X-ray study|
|T = 298 K|
|Mean (C-C) = 0.003 Å|
|R = 0.041|
|wR = 0.108|
|Data-to-parameter ratio = 12.7|
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: email@example.com
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-HO hydrogen bonds, forming centrosymmetric dimers.
Mr = 186.19
Monoclinic, P 21 /c
a = 18.2813 (18) Å
b = 5.9833 (6) Å
c = 7.3446 (8) Å
= 99.081 (1)°
V = 793.30 (14) Å3
Z = 4
Mo K radiation
= 0.38 mm-1
T = 298 K
0.40 × 0.28 × 0.12 mm
Siemens SMART APEX CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) Tmin = 0.864, Tmax = 0.956
3914 measured reflections
1398 independent reflections
958 reflections with I > 2(I)
Rint = 0.035
|D-HA ||D-H ||HA ||DA ||D-HA |
|O4-H4O3i ||0.82 ||1.82 ||2.639 (2) ||173 |
|Symmetry code: (i) -x, -y+1, -z+1. |
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: RK2181 ).
This work was supported by the Shandong key scientific and technological project (2008 GG30002014).
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
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.