2-Oxo-2H-chromen-3-yl benzoate
| Autor: | Konan René Kambo, Siaka Sosso, F. Mansilla-Koblavi, Abdoulaye Djandé, Rita Kakou-Yao |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: | |
| Zdroj: | IUCrData, Vol 2, Iss 5, p x170663 (2017) |
| Druh dokumentu: | article |
| ISSN: | 2414-3146 24143146 |
| DOI: | 10.1107/S2414314617006630 |
| Popis: | In the title compound, C16H10O4, the dihedral angle between the coumarin ring system (r.m.s. deviation = 0.015 Å) and the benzoate group is 83.58 (9)°, which compares to a value of 81.8° obtained from a DFT calculation at the B3LYP/6–311 G(d,p) level. In the crystal, C—O...π and C—H...π interactions and aromatic π–π [Cg...Cg = 3.7214 (14) and 3.7059 (14) Å] stacking generate a three-dimensional network. |
| Databáze: | Directory of Open Access Journals |
| Externí odkaz: |
|