skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Crystal structure determination of Efavirenz

Abstract

Needle-shaped single crystals of the title compound, C{sub 14}H{sub 9}ClF{sub 3}NO{sub 2}, were obtained from a co-crystallization experiment of Efavirenz with maleic acid in a (1:1) ratio, using methanol as solvent. Crystal structure determination at room temperature revealed a significant anisotropy of the lattice expansion compared to the previously reported low-temperature structure. In both low- and room temperature structures the cyclopropylethynyl fragment in one of the asymmetric unit molecules is disordered. While at low-temperature only one C atom exhibits positional disorder, at room temperature the disorder is present for two C atoms of the cyclopropane ring.

Authors:
;  [1]; ; ;
  1. College of Environmental Science on Engineering Babes Bolyai University, 30 Fantanele, 400294 Cluj Napoca (Romania)
Publication Date:
OSTI Identifier:
22494487
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1700; Journal Issue: 1; Conference: PIM 2015: 10. international conference on processes in isotopes and molecules, Cluj-Napoca (Romania), 23-25 Sep 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE; ANISOTROPY; ASYMMETRY; ATOMS; COMPARATIVE EVALUATIONS; CRYSTAL STRUCTURE; CRYSTALLIZATION; EXPANSION; MALEIC ACID; METHANOL; MOLECULES; MONOCRYSTALS; RINGS; TEMPERATURE RANGE 0065-0273 K; TEMPERATURE RANGE 0273-0400 K

Citation Formats

Popeneciu, Horea, E-mail: horea.popeneciu@itim-cj.ro, Dumitru, Ristoiu, Tripon, Carmen, E-mail: horea.popeneciu@itim-cj.ro, Borodi, Gheorghe, E-mail: horea.popeneciu@itim-cj.ro, and Pop, Mihaela Maria, E-mail: mihaelapop@teracrystal.com. Crystal structure determination of Efavirenz. United States: N. p., 2015. Web. doi:10.1063/1.4938438.
Popeneciu, Horea, E-mail: horea.popeneciu@itim-cj.ro, Dumitru, Ristoiu, Tripon, Carmen, E-mail: horea.popeneciu@itim-cj.ro, Borodi, Gheorghe, E-mail: horea.popeneciu@itim-cj.ro, & Pop, Mihaela Maria, E-mail: mihaelapop@teracrystal.com. Crystal structure determination of Efavirenz. United States. doi:10.1063/1.4938438.
Popeneciu, Horea, E-mail: horea.popeneciu@itim-cj.ro, Dumitru, Ristoiu, Tripon, Carmen, E-mail: horea.popeneciu@itim-cj.ro, Borodi, Gheorghe, E-mail: horea.popeneciu@itim-cj.ro, and Pop, Mihaela Maria, E-mail: mihaelapop@teracrystal.com. Wed . "Crystal structure determination of Efavirenz". United States. doi:10.1063/1.4938438.
@article{osti_22494487,
title = {Crystal structure determination of Efavirenz},
author = {Popeneciu, Horea, E-mail: horea.popeneciu@itim-cj.ro and Dumitru, Ristoiu and Tripon, Carmen, E-mail: horea.popeneciu@itim-cj.ro and Borodi, Gheorghe, E-mail: horea.popeneciu@itim-cj.ro and Pop, Mihaela Maria, E-mail: mihaelapop@teracrystal.com},
abstractNote = {Needle-shaped single crystals of the title compound, C{sub 14}H{sub 9}ClF{sub 3}NO{sub 2}, were obtained from a co-crystallization experiment of Efavirenz with maleic acid in a (1:1) ratio, using methanol as solvent. Crystal structure determination at room temperature revealed a significant anisotropy of the lattice expansion compared to the previously reported low-temperature structure. In both low- and room temperature structures the cyclopropylethynyl fragment in one of the asymmetric unit molecules is disordered. While at low-temperature only one C atom exhibits positional disorder, at room temperature the disorder is present for two C atoms of the cyclopropane ring.},
doi = {10.1063/1.4938438},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1700,
place = {United States},
year = {Wed Dec 23 00:00:00 EST 2015},
month = {Wed Dec 23 00:00:00 EST 2015}
}