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Volume 64 
Part 8 
Page o1562  
August 2008  

Received 15 July 2008
Accepted 17 July 2008
Online 23 July 2008

[bq2093sup1]
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Key indicators
Single-crystal X-ray study
T = 295 K
Mean [sigma](C-C) = 0.005 Å
R = 0.043
wR = 0.113
Data-to-parameter ratio = 7.2
Details
Open access

A polymorph of terephthalaldehyde

Lei Tenga* and Zhiguo Wanga

aSchool of Chemical and Materials Engineering, Huangshi Institute of Technology, Huangshi 435003, People's Republic of China
Correspondence e-mail: chwangzg@yahoo.com.cn

A new orthorhombic polymorph of terephthalaldehyde, C8H6O2, with a melting point of 372 K, has been obtained by recrystallization from ethanol. At room temperature, the crystals transform into the well known monoclinic form, with a melting point of 389 K. The crystal structure of the monoclinic form involves C-H...O hydrogen bonds, but no such bonds are observed in the orthorhombic form. The molecule is planar.

Related literature

For the structure of the monoclinic polymorph, see: Britton (1998[Britton, D. (1998). J. Chem. Crystallogr. 28, 601-604.]).

[Scheme 1]

Experimental

Crystal data

  • C8H6O2

  • Mr = 134.13

  • Orthorhombic, P c a 21

  • a = 12.8811 (5) Å

  • b = 3.8933 (3) Å

  • c = 13.3202 (9) Å

  • V = 668.01 (7) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.10 mm-1

  • T = 295 (2) K

  • 0.20 × 0.10 × 0.10 mm
Data collection

  • Bruker SMART 4K CCD area-detector diffractometer

  • Absorption correction: none

  • 3959 measured reflections

  • 653 independent reflections

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

  • Rint = 0.030
Refinement

  • R[F2 > 2[sigma](F2)] = 0.042

  • wR(F2) = 0.112

  • S = 1.04

  • 653 reflections

  • 91 parameters

  • 1 restraint

  • H-atom parameters constrained

  • [Delta][rho]max = 0.16 e Å-3

  • [Delta][rho]min = -0.10 e Å-3

Data collection: SMART (Bruker, 2001[Bruker (2001). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2001[Bruker (2001). SMART and SAINT. Bruker AXS 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: BQ2093 ).

Acknowledgements

This study was financially supported by a Key Project (No. Z2006zd02) of Huangshi Institute of Technology. The authors thank Dr Xiang-Gao Meng for the crystallographic data collection.

References

Britton, D. (1998). J. Chem. Crystallogr. 28, 601-604.  [CrossRef] [ChemPort]
Bruker (2001). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]

Acta Cryst (2008). E64, o1562  [ doi:10.1107/S1600536808022381 ]

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.