Information card for entry 7213440

Structure parameters

• Common name: rosnecatrol tetraacetate
• Formula: C23 H30 O9
• Calculated formula: C23 H30 O9
• SMILES: O1[C@]2([C@@H]1[C@H](OC(=O)C)C(=C([C@H]2OC(=O)C)/C=C/C)COC(=O)C)[C@H](OC(=O)C)C=C(C)C
• Title of publication: Metabolites of the higher fungi. Part 32. Rosnecatrone, a phytotoxic bicyclo[4.1.0]hept-3-en-2-one from the fungus Rosellinia necatrix Prill
• Authors of publication: Edwards, Raymond L.; Maitland, Derek J.; Scowen, Ian J.; De Sousa, Antonio J. T.; Whalley, Anthony J. S.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 5
• Pages of publication: 537
• a: 8.3738 ± 0.0017 Å
• b: 8.5966 ± 0.0017 Å
• c: 10.291 ± 0.002 Å
• α: 67.4 ± 0.03°
• β: 75.08 ± 0.03°
• γ: 67.33 ± 0.03°
• Cell volume: 625.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No