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2-(3,4-Dimethoxyphenyl)-3-hydroxybut-2-enenitrile

✍ Scribed by Shang, Zhen-Hua ;Yu, Hai-Jun

Publisher
International Union of Crystallography
Year
2007
Tongue
English
Weight
742 KB
Volume
63
Category
Article
ISSN
1600-5368

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✦ Synopsis

The title compound, C 12 H 13 NO 3 , adopts its enol tautomeric form and crystallizes with two molecules in the asymmetric unit, with similar conformations. In the crystal structure, molecules interact via O-HÁ Á ÁN hydrogen bonds, leading to infinite chains.

Related literature

For background literature, see: Jung et al. (2002); Kumar et al. (2005). Experimental Crystal data C 12 H 13 NO 3 M r = 219.23 Triclinic, P1 a = 8.5316 (13) A ˚b = 11.1801 (17) A c = 11.8021 (18) A = 82.777 (3) = 81.232 (2) = 85.712 (3) V = 1102.0 (3) A ˚3 Z = 4 Mo K radiation = 0.10 mm À1 T = 294 (2) K 0.26 Â 0.24 Â 0.20 mm Data collection Bruker SMART CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 1997) T min = 0.976, T max = 0.981 6372 measured reflections 4428 independent reflections 3078 reflections with I > 2(I) R int = 0.017 Refinement R[F 2 > 2(F 2 )] = 0.046 wR(F 2 ) = 0.147 S = 1.03 4428 reflections 297 parameters H atoms treated by a mixture of independent and constrained refinement Á max = 0.43 e A ˚À3

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