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

Crystals

Xin-Ling Fu¹  Jiang-Sheng Li² 

[1] Changsha Medical University, Changsha 410219, ChinaSchool of Chemistry & Biological Engineering, Changsha University of Science and Technology, Changsha 410114, China;

关键词: hydroxynitrobenzoate ester;    crystal structure;    noncovalent interactions;    hydrogen bonding;    π-stacking;   

DOI  :  10.3390/cryst2020669

来源: mdpi

【 摘 要 】

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, M_r = 197.15, D_c = 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 π-stacking interactions link the molecules into infinite stacked sheets parallel to (101).

【 授权许可】

CC BY   
© 2012 by the authors; licensee MDPI, Basel, Switzerland.