Information card for entry 1516052

Structure parameters

• Common name: Isophotosantonin
• Formula: C15 H22 O5
• Calculated formula: C15 H22 O5
• SMILES: O1[C@@H]2C3=C(C(=O)C[C@H]3[C@](O)(CC[C@H]2[C@@H](C1=O)C)C)C.O
• Title of publication: Facile preparation of bioactive seco-guaianolides and guaianolides from Artemisia gorgonum and evaluation of their phytotoxicity.
• Authors of publication: Macías, Francisco A; Santana, Alejandro; Yamahata, Azusa; Varela, Rosa M.; Fronczek, Frank R.; Molinillo, José M G
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1967 - 1973
• a: 7.6345 ± 0.001 Å
• b: 13.862 ± 0.002 Å
• c: 13.927 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1473.9 ± 0.4 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No