Crystal and molecular structure of 3-dimethylaminobenzoic acid

Puranik, V. G. ; Guru Row, T. N. ; Tavale, S. S. (1990) Crystal and molecular structure of 3-dimethylaminobenzoic acid Journal of Chemical Crystallography, 20 (3). pp. 223-225. ISSN 1074-1542

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The title compound C9H11NO2 is triclinic, space group P¯1, with the cell dimensionsa=7.022(1),b=7.476(2),c=8.957 (1) Å,α=87.02(2),β=110.88(1),γ=99.10(1)°,V=433.8(4) Å3,Z=2,M r =165.2,Do=1.27,Dx=1.26 mg/m3,F(000)=176,T=293 K,R=0.057 for 939 observed reflections. The molecules are packed as centrosymmetric hydrogen bonded dimers with an O···HO distance of 2.626(3) Å. The COOH group is rotated by 1.7(1)° about the exocyclic C(1)-C(7) bond out of the benzene ring plane. The molecules lie on (0 2-1) plane for which thed value is found to be 3.378 Å which is very close to the mean separation between the parallel packed benezene rings [3.347(4) Å]. The entire molecule is planar except for the two methyl groups attached to the nitrogen atom. The N atom is free from any binding of either type C-H···N or O···HN.

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ID Code:11937
Deposited On:13 Nov 2010 13:32
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