Information card for entry 1565505

Structure parameters

• Formula: C17 H16 O5
• Calculated formula: C17 H16 O5
• SMILES: O(C1=CC(=O)C2=C(C1=O)[C@H]1OC(=O)C(=C1)CC/C=C(\C2)C)C
• Title of publication: Photoinduced Irreversible Intramolecular Proton Transfer of Arnebinones B, D, and E: The Case of Photoenolization at the <i>p</i>-Benzoquinone-CH₂/CH-π System.
• Authors of publication: Yan, Hai-Wei; Zhao, Ling-Hao; Zhang, Xu; Yang, Ya-Nan; Yuan, Xiang; Zhang, Pei-Cheng
• Journal of publication: Journal of natural products
• Year of publication: 2021
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 2981 - 2989
• a: 6.55217 ± 0.00009 Å
• b: 7.61602 ± 0.00011 Å
• c: 14.54252 ± 0.00019 Å
• α: 90°
• β: 94.4777 ± 0.0012°
• γ: 90°
• Cell volume: 723.478 ± 0.017 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No