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

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

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)°...

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Bibliographic Details
Main Authors: Jim Simpson, Jiang-Sheng Li, Xin-Ling Fu
Format: Article
Language:English
Published: MDPI AG 2012-06-01
Series:Crystals
Subjects:
hydroxynitrobenzoate ester
crystal structure
noncovalent interactions
hydrogen bonding
π-stacking
Online Access:http://www.mdpi.com/2073-4352/2/2/669
Description
Summary: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).
ISSN:2073-4352

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