Ethyl 3-(9-chloro-10-oxo-9,10-dihydroanthracen-9-yl)-5-methylisoxazole-4-carboxylate
| Autor: | Nicholas R. Natale, Alison K. Kearns, Howard D. Beall, Nathan S. Duncan, Chun Li |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2014 |
| Předmět: |
chemistry.chemical_classification
Ketone 010405 organic chemistry Cyclohexane conformation General Chemistry Dihedral angle 010402 general chemistry Condensed Matter Physics Bioinformatics 01 natural sciences Anthrone Organic Papers 0104 chemical sciences 3. Good health lcsh:Chemistry chemistry.chemical_compound Crystallography chemistry lcsh:QD1-999 Atom Molecule General Materials Science Isoxazole Benzene |
| Zdroj: | Acta Crystallographica Section E: Structure Reports Acta Crystallographica Section E, Vol 70, Iss 3, Pp o315-o316 (2014) |
| ISSN: | 1600-5368 |
| Popis: | The asymmetric unit of the title compound, C21H16ClNO4, contains two independent molecules (AandB), each adopting a conformation wherein the isoxazole ring is roughly orthogonal to the anthrone ring. The dihedral angle between the mean plane of the isoxazole (all atoms) and the mean plane of the anthrone (all atoms) is 88.48 (3)° in one molecule and 89.92 (4)° in the other. The ester is almost coplanar with the isoxazole ring, with mean-plane dihedral angles of 2.48 (15) and 8.62 (5)°. In both molecules, the distance between the ester carbonyl O atom and the anthrone ketone C atom is about 3.3 Å. The anthrone ring is virtually planar (r.m.s. deviations of 0.070 and 0.065 Å) and adopts a shallow boat conformation in each molecule, as evidenced by the sum of the six intra-B-ring torsion angles [41.43 (15) and 34.38 (15)° for moleculesAandB, respectively]. The closest separation between the benzene moieties of anthronesAandBis 5.1162 (7) Å, with an angle of 57.98 (5)°, consistent with an edge-to-face π-stacking interaction. In the crystal, weak C—H...O and C—H...N interactions link the molecules, forming a three-dimensional network. |
| Databáze: | OpenAIRE |
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