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Crystals 2012, 2(2), 669-674; doi:10.3390/cryst2020669

Non-Covalent Interactions in the Crystal Structure of Methyl 4-Hydroxy-3-Nitrobenzoate

1
Changsha Medical University, Changsha 410219, China
2
School of Chemistry & Biological Engineering, Changsha University of Science and Technology, Changsha 410114, China
3
Department of Chemistry, University of Otago, P. O. Box 56, Dunedin 9054, New Zealand
*
Author to whom correspondence should be addressed.
Received: 18 April 2012 / Revised: 22 May 2012 / Accepted: 1 June 2012 / Published: 12 June 2012
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Abstract

Methyl 4-hydroxy-3-nitrobenzoate, (I), C8H7NO5, crystallizes with two unique molecules, A and B, in the asymmetric unit of the triclinic unit cell. The space group was assigned as P-1, with lattice parameters a = 0.72831(15), b = 1.0522(2), c = 1.1410(2) nm, α = 83.38(3), β = 80.83(3), γ = 82.02(3)°, Z = 4, V = 0.8510(3) nm3, Mr = 197.15, Dc = 1.539 g/m3, µ= 0.131 mm−1, F(000) = 408, R = 0.1002 and wR = 0.2519. In the crystal structure, 12 hydrogen bonding and two p-stacking interactions link the molecules into infinite stacked sheets parallel to (101). View Full-Text
Keywords: hydroxynitrobenzoate ester; crystal structure; noncovalent interactions; hydrogen bonding; π-stacking hydroxynitrobenzoate ester; crystal structure; noncovalent interactions; hydrogen bonding; π-stacking
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Fu, X.-L.; Li, J.-S.; Simpson, J. Non-Covalent Interactions in the Crystal Structure of Methyl 4-Hydroxy-3-Nitrobenzoate. Crystals 2012, 2, 669-674.

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