Information card for entry 4025161

Structure parameters

• Formula: C15 H14 O5
• Calculated formula: C15 H14 O5
• SMILES: o1c(cc(=O)c2c(O)cc3OCC(=CCc3c12)CO)C
• Title of publication: Synthesis of the Oxepinochromone Natural Products Ptaeroxylin (Desoxykarenin), Ptaeroxylinol, and Eranthin
• Authors of publication: Marjorie Bruder; Paul L. Haseler; Marina Muscarella; William Lewis; Christopher J. Moody
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 353 - 358
• a: 8.2079 ± 0.0003 Å
• b: 13.5986 ± 0.0005 Å
• c: 11.1717 ± 0.0004 Å
• α: 90°
• β: 94.385 ± 0.002°
• γ: 90°
• Cell volume: 1243.29 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No