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Non-Covalent Interactions in the Crystal Structure of Methyl 4-Hydroxy-3-Nitrobenzoate
Changsha Medical University, Changsha 410219, China
School of Chemistry & Biological Engineering, Changsha University of Science and Technology, Changsha 410114, China
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; in revised form: 22 May 2012 / Accepted: 1 June 2012 / Published: 12 June 2012
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).
Keywords: hydroxynitrobenzoate ester; crystal structure; noncovalent interactions; hydrogen bonding; π-stacking
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Cite This Article
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.
Fu X-L, Li J-S, Simpson J. Non-Covalent Interactions in the Crystal Structure of Methyl 4-Hydroxy-3-Nitrobenzoate. Crystals. 2012; 2(2):669-674.
Fu, Xin-Ling; Li, Jiang-Sheng; Simpson, Jim. 2012. "Non-Covalent Interactions in the Crystal Structure of Methyl 4-Hydroxy-3-Nitrobenzoate." Crystals 2, no. 2: 669-674.