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Structure of 5-methylcytosine hydrochloride

Padmaja, N and Ramakumar, S and Viswamitra, MA (1987) Structure of 5-methylcytosine hydrochloride. In: Acta Crystallographica, Section C: Crystal Structure Communications, C43 (11). 2157-2160.

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$C_5H_8N_30^+.C1^ -$, $M_r= 161.6$, monoclinic, $P2_1/c$, a=6.431(1), b=16.132(2), c=7.030(1)A, \beta=97.33(1)°, $V=723.29\AA ^3, Z=4, D_x=1.48, D_ m = 1.49 Mg m^{-3}$, \lambda(Cu Ka) = 1.5418 \AA, \mu = 0.423 $mm^{-1}$, F(000) = 336, T = 295 K, R = 0.042 for 1146 observed reflections with I > 3\rho(I). The cytosine base is protonated at N(3). The crystal structure is stabilized by hydrogen bonds of the type N(3)-H...CI and direct electrostatic interactions between C1 and atoms of the base. Molecules related by the c-glide are nearly parallel (angular deviation \simeq17°) and are separated by approximately 3.5 \AA. A comparison of the stacking interactions observed in the present structure and in related molecules suggests that 5-methylation of the cytosine base generally results in reduced ring overlap.

Item Type: Journal Article
Publication: Acta Crystallographica, Section C: Crystal Structure Communications
Publisher: International Union of Crystallography
Additional Information: Copyright belongs to International Union of Crystallography.
Department/Centre: Division of Biological Sciences > Molecular Reproduction, Development & Genetics
Division of Physical & Mathematical Sciences > Physics
Date Deposited: 18 Mar 2008
Last Modified: 22 Oct 2010 09:09
URI: http://eprints.iisc.ac.in/id/eprint/13239

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