Single-crystal X-ray study T = 294 K Mean (C-C) = 0.003 A R factor = 0.029 wR factor = 0.072 Data-to-parameter ratio = 12.7 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.
Redetermination of 3-[(Z)-1-hydroxy-3-oxobutenyl]-2H-chromen-2-one at 193 K
✍ Scribed by Wang, Xiangshan ;Zeng, Zhaosen ;Li, Yuling ;Shi, Daqing
- Publisher
- International Union of Crystallography
- Year
- 2005
- Tongue
- English
- Weight
- 87 KB
- Volume
- 61
- Category
- Article
- ISSN
- 1600-5368
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✦ Synopsis
The structure of the title compound, C 13 H 10 O 4 , which was synthesized by the reaction of salicylaldehyde and 4-hydroxy-6-methyl-2H-pyran-2-one in the presence of triethylbenzylammonium chloride in aqueous media, was previously determined at room temperature [March, Moreno-Manas, Roca, Germain, Piniella & Dideberg (1986). J. Heterocycl. Chem. 23, 1511Chem. 23, -1153]]. As in the present determination, the X-ray analysis revealed that the title compound is in the enol form, which was confirmed by 1 H NMR data. Weak intermolecular C-HÁ Á ÁO interactions connect molecules into a two-dimensional framework.
📜 SIMILAR VOLUMES
The geometric parameters of the title molecule, C~27~H~25~NO~4~, are in the usual ranges. The central C=C double bond is __trans__ configured, with the two C atoms slightly twisted out of the plane of the naphthyl group. The dihedral angle between the two fused ring systems is 40.90 (4)°.
The crystal structure of the title compound, C~14~H~10~N~2~O~5~·H~2~O, is stabilized by inversion-related O—H...O and C—H...O intermolecular hydrogen bonds and also by π–π interactions. The dihedral angle between the phthalide group and the benzene ring is 51.45 (8)°.
Single-crystal X-ray study T = 290 K Mean (C-C) = 0.005 A R factor = 0.062 wR factor = 0.143 Data-to-parameter ratio = 12.2 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.
The piperazine ring adopts an almost perfect chair conformation. Intermolecularinteractions and C-HÁ Á ÁO hydrogen bonds stabilize the crystal packing.