Information card for entry 7159179

Structure parameters

• Formula: C20 H16 O5
• Calculated formula: C20 H16 O5
• SMILES: c1ccccc1c1cc(=O)oc(c1)C(=O)OCc1ccc(cc1)OC
• Title of publication: Access to functionalized 2-pyrones through cascade reactions of α-halothioesters involving DBU-derived ammonium ylides.
• Authors of publication: Chen, Liying; Di, Huiming; Liu, Jian; Zhang, Jinfeng; Wang, Bingfu; Jin, Hui; Zhang, Lixin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 18
• Pages of publication: 3756 - 3760
• a: 5.588 ± 0.009 Å
• b: 8.349 ± 0.013 Å
• c: 17.87 ± 0.03 Å
• α: 77.93 ± 0.04°
• β: 87.12 ± 0.04°
• γ: 85.92 ± 0.04°
• Cell volume: 813 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1139
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No