Synthesis, X-ray powder diffraction and DFT-D studies of indole-based compounds

Synthesis, X-ray powder diffraction and DFT-D studies of indole-based compounds AbstractFour indole-based compounds have been synthesized and their crystal structures determined using high-resolution synchrotron powder X-ray diffraction. In vacuo density function theory (DFT) optimization has been used in building initial molecular models for structure solution with the help of the Cambridge structure database. All four compounds were found to crystallize in the monoclinic space group P21/c. Dispersion-corrected DFT (DFT-D) has been used for experimental crystal structure validation with acceptable agreement found between the DFT-optimized and final refined structures. Three of the compounds exhibit bronchodilation properties with potency comparable to the theophylline (standard reference). http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Zeitschrift für Kristallographie - Crystalline Materials de Gruyter

Synthesis, X-ray powder diffraction and DFT-D studies of indole-based compounds

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Publisher
De Gruyter
Copyright
©2017 Walter de Gruyter GmbH, Berlin/Boston
ISSN
2196-7105
eISSN
2196-7105
D.O.I.
10.1515/zkri-2017-2106
Publisher site
See Article on Publisher Site

Abstract

AbstractFour indole-based compounds have been synthesized and their crystal structures determined using high-resolution synchrotron powder X-ray diffraction. In vacuo density function theory (DFT) optimization has been used in building initial molecular models for structure solution with the help of the Cambridge structure database. All four compounds were found to crystallize in the monoclinic space group P21/c. Dispersion-corrected DFT (DFT-D) has been used for experimental crystal structure validation with acceptable agreement found between the DFT-optimized and final refined structures. Three of the compounds exhibit bronchodilation properties with potency comparable to the theophylline (standard reference).

Journal

Zeitschrift für Kristallographie - Crystalline Materialsde Gruyter

Published: Jun 27, 2018

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