In the title compound, C 28 H 27 N 3 O 3 , the pyrazolone ring and the N atom of the 2-amino-3-phenylpropanoate group are essentially coplanar. The compound is in an enamine-keto form and its structure is stabilized by one strong intramolecular N-HÁ Á ÁO hydrogen bond.
The polyfunctionalized enaminone ethyl [(Z)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidenemethyl)-1-methyl-3-oxo-but-1-enylamino]acetate
✍ Scribed by Vencato, Ivo ;Cunha, Silvio ;Ferrari, Jailton ;Napolitano, Hamilton B. ;Lariucci, Carlito
- Publisher
- International Union of Crystallography
- Year
- 2004
- Tongue
- English
- Weight
- 272 KB
- Volume
- 60
- Category
- Article
- ISSN
- 1600-5368
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✦ Synopsis
Single-crystal X-ray study T = 293 K Mean '(C±C) = 0.003 A Ê R factor = 0.056 wR factor = 0.162 Data-to-parameter ratio = 12.9
For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.
📜 SIMILAR VOLUMES
Single-crystal X-ray study T = 120 K Mean '(C±C) = 0.005 A Ê R factor = 0.054 wR factor = 0.116 Data-to-parameter ratio = 13.5 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.
Single-crystal X-ray study T = 150 K Mean '(C±C) = 0.004 A Ê R factor = 0.043 wR factor = 0.119 Data-to-parameter ratio = 11.3 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.
Single-crystal X-ray study T = 150 K Mean '(C±C) = 0.003 A Ê Disorder in solvent or counterion R factor = 0.045 wR factor = 0.118 Data-to-parameter ratio = 20.2 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.
In the title compound C 7 H 9 NO 4 , the 1,3-dioxane-4,6-dione ring exhibits an envelope conformation. Intermolecular hydrogen bonds connect the molecules into chains. One intramolecular N-HÁ Á ÁO hydrogen bond to a carbonyl O atom is also observed, forming a six-membered ring.
In the title compound, C 14 H 13 NO 5 , the C atom between the benzene and oxazolone rings displays a distorted trigonal bonding geometry. The oxazolone and aromatic rings are approximately coplanar.