rac-Ethyl 2-hydroxy-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3,4,5,6,7,8-hexahydro-2H-chromene-3-carboxylate

The title molecule, C21H25NO7, has four stereogenic centres and crystallized as a racemate. It consists of enantiomeric pairs with the relative configuration rac-(1R*,2S*,3R*). The cyclohexenone ring adopts an envelope conformation; the dimethyl-substituted C atom lies 0.640 (1) Å out of the mean pl...

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Veröffentlicht in:Acta crystallographica. Section E, Structure reports online Structure reports online, 2013-01, Vol.69 (1), p.o99-o99
Hauptverfasser: Konstantin A. Potekhin, Rizvan K. Askerov, Bahruz A. Rashidov, Arif I. Ismiev, Abel M. Maharramov
Format: Artikel
Sprache:eng
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Zusammenfassung:The title molecule, C21H25NO7, has four stereogenic centres and crystallized as a racemate. It consists of enantiomeric pairs with the relative configuration rac-(1R*,2S*,3R*). The cyclohexenone ring adopts an envelope conformation; the dimethyl-substituted C atom lies 0.640 (1) Å out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.016 Å). The oxacyclohexene ring adopts a half-chair conformation, the hydroxy- and carboxyl-substituted C atoms lying −0.336 (1) and 0.419 (1) Å, respectively, out of the mean plane formed by the rest of the ring atoms (r.m.s. deviation = 0.002 Å). In the crystal, O-H...O hydrogen bonds link the molecules into a chain along the c-axis direction.
ISSN:1600-5368
1600-5368
DOI:10.1107/S1600536812050581