Crystal Structures of two Imidazole Derivatives

Ambalavanan, P. and Palani, K. and Ponnuswamy, M. N. and Thirumuruhan, R. A. and Yathirajan, H. S. and Prabhuswamy, B. and Raju, C. R. and Nagaraja, P. and Mohana, N. K. (2003) Crystal Structures of two Imidazole Derivatives. Molecular Crystals and Liquid Crystals, 393 (1). pp. 75-82. ISSN 1563-5287

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Abstract

2-n-Butyl-5-chloro-3H-imidazole-4-carbaldehyde (BCIC), C8H11ClN2O. F.W. = 186.64, monoclinic, P2(1)/c, a = 7.2617(3) Angstrom, b = 13.2067(6) Angstrom, c = 9.8491(4) Angstrom beta = 101.76(1)degrees, V = 924.74(7) Angstrom(3), Z = 4, D-cal = 1.341 Mgm(-3), mu = 0.367 mm(-1), F-000 = 392, lambda (MoKalpha) = 0.71073 Angstrom, final R1 and wR2 are 0.049 and 0.126, respectively. 2-n-Butyl-4-chloro-1 [(2'-cyanobiphenyl-4-yl)methyl]-5-hydroxymethyl imidazole (BCCI), C22H22ClN3O, F.W. = 379.88, triclinic, P (1) over bar, a = 8.198(2) Angstrom, b = 10.997(3) Angstrom, c = 11.524(2) Angstrom, alpha = 90.83(2)degrees, beta = 94.31(2)degrees, gamma = 109.45(2)degrees, V = 976.0(2) Angstrom(3) , Z = 2, D-cal = 1.293 Mgm(-3), mu = 1.856 mm(-1), F-000 = 400, lambda (CuKalpha) = 1.5418 Angstrom, final R1 and wR2 are 0.081 and 0.239, respectively. The imidazole ring in both the molecules is planar. The n-butyl group adopts a bent conformation in BCIC where it is in extended conformation in BCCI. The biphenyl ring system orients at an angle of 45.1(1)degrees in BCCI. The molecules are stabilized by N-H...N and O-H...N type hydrogen bonds in addition to van der Waals forces.

Item Type:	Article
Subjects:	C Chemical Science > Chemistry
Divisions:	Department of > Chemistry
Depositing User:	LA manjunath user
Date Deposited:	24 Sep 2019 06:00
Last Modified:	06 Feb 2023 10:12
URI:	http://eprints.uni-mysore.ac.in/id/eprint/8433

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