Crystal structure determination of Efavirenz

Journal Article · Wed Dec 23 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4938438· OSTI ID:22494487

Popeneciu, Horea; Dumitru, Ristoiu ^[1]; Tripon, Carmen; Borodi, Gheorghe

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1. College of Environmental Science on Engineering Babes Bolyai University, 30 Fantanele, 400294 Cluj Napoca (Romania)

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.

• OSTI ID: 22494487
• Journal Information: AIP Conference Proceedings, Vol. 1700, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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