Crystal structure of a tetrazole derivative by H. S. Yathirajan, M. Nethaji, B. Prabhuswamy, C. R. Raju, P. Nagaraja, S. Shashikanth, M. N. Ponnuswamy, and K. Palani

Crystal Research and Technology

Cryst. Res. Technol. 41, 299 (2006) - Abstract -

Crystal structure of a tetrazole derivative

H. S. Yathirajan, M. Nethaji*, B. Prabhuswamy, C. R. Raju, P. Nagaraja, S. Shashikanth, M. N. Ponnuswamy**, and K. Palani**

Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore - 570 006, India
*Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore- 560012, India
**Department of Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai – 600 025, India

Keywords	crystal structure, conformation, tetrazole, hydrogen bonding, MBT
PACS	61.66.Hq
DOI	10.1002/crat.200510577

5-(4’-Methyl-1,1’-biphenyl-2-yl)-1H-tetrazole(MBT), C₂₈H₂₄N₈, CCDC: 223082, F.W.=472.55, triclinic, P-1, a=4.99(1)Å, b=14.25(4)Å, c=16.63(5)Å, α = 90.27(5)°, β = 91.19(5)°, γ = 90.64(5)°, V = 1182(6)Å³, Z = 4, D_cal = 1.327 Mgm^-3, μ = 0.084mm-1, F₀₀₀ = 496, final R1 and wR2 are 0.0924 and 0.2309, respectively. There are two crystallographically independent molecules in the asymmetric unit. The dihedral angles between the two phenyl rings of the biphenyl ring system are 44.2(2)° and 44.3(2)° for the two molecules respectively. The molecules are stabilized by N-H…N and C-H…N types of intermolecular hydrogen bonds in the unit cell in addition to van der Waals forces.

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