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Crystal and geometry-optimized structure, and Hirshfeld surface analysis of 1-(2-bromo-eth-yl)indoline-2,3-dione. | LitMetric

Crystal and geometry-optimized structure, and Hirshfeld surface analysis of 1-(2-bromo-eth-yl)indoline-2,3-dione.

Acta Crystallogr E Crystallogr Commun

Laboratorio de Políimeros, Centro de Química Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla (BUAP), Complejo de Ciencias, ICUAP, Edif. 103H, 22 Sur y San Claudio, C.P. 72570 Puebla, Puebla, Mexico.

Published: November 2016

In the title compound, CHBrNO, the isatin (1-indole-2,3-dione) moiety is nearly planar (r.m.s. deviation = 0.026 Å). In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming layers parallel to the plane, and enclosing (24) loops. There are a low percentage (19.3%) of inter-molecular H⋯H contacts in the structure, as estimated by the analysis of Hirshfeld surfaces. This could be due to the presence of the Br atom, present in the bromo-ethyl-ene group, which makes 18.7% Br⋯H contacts.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5095835PMC
http://dx.doi.org/10.1107/S2056989016015760DOI Listing

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