Information card for entry 1552666

Structure parameters

• Formula: C17 H20 O5
• Calculated formula: C17 H20 O5
• SMILES: O1[C@@H]2[C@@H]3C(=C(C)C[C@@H]([C@H]2C(=C)C1=O)OC(=O)C)C[C@@H]1[C@]3(O1)C
• Title of publication: Sesquiterpene Lactones from Artemisia argyi: Absolute Configuration and Immunosuppressant Activity.
• Authors of publication: Reinhardt, Jakob K.; Klemd, Amy M.; Danton, Ombeline; De Mieri, Maria; Smieško, Martin; Huber, Roman; Bürgi, Thomas; Gründemann, Carsten; Hamburger, Matthias
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 1424 - 1433
• a: 19.8206 ± 0.0004 Å
• b: 9.5646 ± 0.0002 Å
• c: 8.439 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1599.83 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for all reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections included in the refinement: 0.0294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1151
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No