Structure of 5-methylcytosine hydrochloride

Padmaja, N. ; Ramakumar, S. ; Viswamitra, M. A. (1987) Structure of 5-methylcytosine hydrochloride Acta Crystallographica Section C, 43 (11). pp. 2157-2160. ISSN 0108-2701

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C5H8N3O+ Cl- Mr= 161·6, monoclinic, P21/c, a=6·431 (1), b= 16·132(2), c= 7.030(1)Å,β =97·33(1)°, V=723·29Å, Z=4, Dx =1·48, Dm = 1·49 Mg m-3,λ(Cu Ka) = 1·5418 Å,μ= 0·423 mm-', F(OOO) = 336, T= 295 K, R = 0·042 for 1146 observed reflections with 1> 30(1). The cytosine base is protonated at N(3). The crystal Structure is st abillzed by hydrogen bonds of the type N(3)-H···Cl and direct electrostatic interactions between Cl and atoms of the base. Molecules related by the c-glide Arc nearly parallel (angular deviation ⋍17°) and are separated by approximately 3·S Å. A comparison' of the stacking interactions observed in the present structure and in related molecules seggests that 5-methylation or the cytosine base generally results in reduced ring overlap.

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Deposited On:03 Dec 2011 11:46
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