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Acta Crystallogr Sect E Struct Rep Online. 2009 Nov 21;65(Pt 12):o3170-1. doi: 10.1107/S1600536809049101.

(S)-6-Chloro-4-cyclo-propyl-ethynyl-4-trifluoro-methyl-1H-3,1-benzoxazin-2(4H)-one.

Abstract

Two independent mol-ecules comprise the crystallographic asymmetric unit in the title anti-retroviral agent Efavirenz, C(14)H(9)ClF(3)NO(2), and these have noteworthy differences in conformation. The major difference relates to the orientation of the 2-cyclo-propyl-ethynyl residue relative to the six-membered heterocycle: this approaches an orthogonal disposition in mol-ecule a compared to a more flattened conformation in mol-ecule b, the difference being reflected in the O(ring)-C-C-C(ethyne) torsion angles of 65 (4) and 159 (5)°, respectively. The independent mol-ecules are connected via the eight-membered {⋯HNC (O)}(2) amide synthon. Disorder is noted in the cyclo-propane ring of mol-ecule b in that two orientations of equal weight were discerned.

PMID:
21578886
[PubMed]
PMCID:
PMC2971961
Free PMC Article

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