Information card for entry 1516053

Structure parameters

• Formula: C15.8 H19.6 O4.4
• Calculated formula: C15.8 H19.6 O4.4
• SMILES: O1[C@@H]2C3=C(C(=O)C[C@]43O[C@]4(CC[C@H]2[C@@H](C1=O)C)C)C.O(C(=O)C)CC
• 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: 7.3918 ± 0.0002 Å
• b: 29.704 ± 0.001 Å
• c: 32.1937 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7068.6 ± 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: 0.0291
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No