Stephenson Clifton J, Mague Joel T, Kamm Nathaniel, Aleman Nathalie, Rich Dayla, Dang Quynh-Nhu, Nguyen Ha Van
Department of Chemistry, Loyola University, New Orleans, LA 70118, USA.
Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.
Acta Crystallogr E Crystallogr Commun. 2017 Feb 3;73(Pt 3):327-333. doi: 10.1107/S2056989017001451. eCollection 2017 Mar 1.
The title mol-ecule, -6'-bromo-3'-di-ethyl-amino-3-spiro-[2-benzo-furan-1,9'-xanthen]-3-one, CHBrNO, was synthesized and the two enanti-omers which formed were separated. The structures of all three compounds were determined and compared with those of a variety of related derivatives. A notable feature is the fold of the xanthene portion which ranges from 15.15 (13)° in the racemate to 2.42 (2)° in one mol-ecule of the enanti-omer with that for the enanti-omer having an inter-mediate value. The differences are attributed to the number and severity of inter-molecular inter-actions which include C-H⋯O hydrogen bonds, C-H⋯π(ring) and, in the enanti-omer, a π-stacking inter-action between the carbonyl group and an aromatic ring.
标题分子 -6'-溴 -3'-二乙氨基 -3 -螺[2 -苯并呋喃 -1,9'-呫吨] -3 -酮，CHBrNO，已被合成，并且所形成的两种对映体被分离出来。测定了所有三种化合物的结构，并与多种相关衍生物的结构进行了比较。一个显著特征是呫吨部分的折叠角度，其范围从外消旋体中的15.15 (13)°到一种对映体分子中的2.42 (2)°，而另一种对映体具有中间值。这些差异归因于分子间相互作用的数量和强度，其中包括C - H⋯O氢键、C - H⋯π(环)，并且在对映体中，羰基与芳环之间存在π -堆积相互作用。
