Abstract
Abstract The crystal structure of 5-bromocytosfne has been determined by X-ray analysis to investigate the bromination effect on the cytosine moiety. The space group is P21/a, with dimensions a=16.943(2), b=9.155(1), c=3.846(1) Å, β=99.89(1)°, and Z=4, The structure was solved by the heavy-atom method and refined by the full-matrix least-squares method. A comparison with the cytosine structure indicates some large deviations in bond lengths and angles, which are attributed to the steric and electronic effects caused by bromination. After the VSEPR theory, the slight increase of C(2)–N(3)–C(4) angle (0.8°) is interpreted as the decrease of the effective charge of the lone pair on N(3), and this is related to the difference of pKa values between 5-bromocytosine and cytosine.
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