Crystal structure and DFT calculations of 3,8-diphenyl-3a,4,5,5a,8a,8b-hexahydro-benzo[1,2-d: 3,4-d′]diisoxazole, C20H18N2O2
✍ Scribed by Bruna Bovio; Pierluigi Caramella; Paolo Quadrelli
- Publisher
- Elsevier Science
- Year
- 2005
- Tongue
- English
- Weight
- 173 KB
- Volume
- 743
- Category
- Article
- ISSN
- 0022-2860
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📜 SIMILAR VOLUMES
The structure of the title compound, C 13 H 16 O 4 , comprises a non-planar chiral molecule where the cyclohexene double bond is distinctly shorter [1.335 (2) A ˚] than the neighbouring C-C single bonds (>1.4 A ˚).
## Abstract The title compound is synthesized in high yields and purity from (‐)‐eserethole (**2a**) __via__ a lithium bromide catalyzed hydrobromic acid __O__‐dealkylation procedure as the key step.
## Abstract The Synthesis of the title compound is described and its structure elucidated by ^1^H nmr spectroscopy.
The title compound, C 14 H 18 N 2 O 2 S, which was obtained from an extended Biginelli reaction, contains a pyran ring with a chair conformation, a pyrimidine ring with a half-chair conformation and a benzene ring. The crystal structure is stabilized by an intermolecular hydrogen-bond network.