Richter Daniel, Kath John C, Rheingold Arnold L, Dipasquale Antonio, Yanovsky Alex
Acta Crystallogr Sect E Struct Rep Online. 2009 Dec 24;66(Pt 1):o242. doi: 10.1107/S1600536809054750.
The title compound, C(12)H(13)ClN(6), was prepared by reaction of 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine with 2-(1H-imid-azol-4-yl)-N-methyl-ethanamine, and the X-ray study confirmed that chloro-substituent in six-membered ring was replaced in the reaction. The exocyclic N atom environment is approximately coplanar with the pyrrolo[2,3-d]pyrimidine [corresponding dihedral angle is 5.5 (1)°], whereas the mean plane of the N-C-C-C link connecting with the imidazolyl ring is almost exactly orthogonal to the plane of the bicyclic system [dihedral angle = 91.6 (2)°]. The imidazolyl plane itself, however, forms a relatively small dihedral angle of 20.8 (1)° with the pyrrolo[2,3-d]pyrimidine plane. There are two independent N-H⋯N hydrogen bonds in the structure, which link mol-ecules into layers parallel to (03).
标题化合物C(12)H(13)ClN(6)是通过4,5-二氯-7H-吡咯并[2,3-d]嘧啶与2-(1H-咪唑-4-基)-N-甲基乙胺反应制备的，X射线研究证实六元环中的氯取代基在反应中被取代。环外N原子环境与吡咯并[2,3-d]嘧啶大致共面[相应的二面角为5.5 (1)°]，而与咪唑环相连的N-C-C-C链的平均平面几乎与双环体系的平面完全正交[二面角 = 91.6 (2)°]。然而，咪唑平面本身与吡咯并[2,3-d]嘧啶平面形成相对较小的20.8 (1)°二面角。结构中有两个独立的N-H⋯N氢键，它们将分子连接成平行于(03)的层。
