Sughanya V, Loganathan B, Praveenkumar D, Ayyappan J, Sundararajan M L, Prabhakaran A, Dhandapani A, Suresh Babu N
Department of Chemistry, Periyar Government Arts College, Cuddalore-607 001, Tamil Nadu, India.
Department of Chemistry (Science and Humanities), Dr. N.G.P. Institute of Technology, Coimbatore-641 048, Tamil Nadu, India.
Acta Crystallogr E Crystallogr Commun. 2022 Jul 14;78(Pt 8):789-793. doi: 10.1107/S2056989022006557. eCollection 2022 Aug 1.
In the fused ring system of the title mol-ecule, CHNO, the conformation of the central di-hydro-pyridine ring is inter-mediate between boat and envelope with the N and the opposite C atoms lying out of the basal plane. The conformations of terminal rings are close to envelope, with the atoms substituted by two methyl groups as the flaps. In the crystal, the mol-ecules are linked by O-H⋯O hydrogen bonds into helical chains. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (63.2%), O⋯H/H⋯O (20.1%) and C⋯H/H⋯C (14.4%) contacts. Quantum chemical calculations of the frontier mol-ecular orbitals were carried out to characterize the chemical reactivity of the title compound.
在标题分子CHNO的稠环体系中，中心二氢吡啶环的构象介于船式和信封式之间，氮原子和相对的碳原子位于基面之外。末端环的构象接近信封式，被两个甲基取代的原子作为瓣片。在晶体中，分子通过O-H⋯O氢键连接成螺旋链。 Hirshfeld表面分析表明，对晶体堆积最重要的贡献来自H⋯H（63.2%）、O⋯H/H⋯O（20.1%）和C⋯H/H⋯C（14.4%）接触。进行了前沿分子轨道的量子化学计算以表征标题化合物的化学反应性。
