2-Oxo-2H-chromen-3-yl benzoate
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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2017-05-01
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| Series: | IUCrData |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2414314617006630 |