Information card for entry 2202181

Structure parameters

• Common name: trilobolide-6-O-isobutyrate
• Formula: C23 H32 O9
• Calculated formula: C23 H32 O9
• SMILES: O([C@@H]1CC[C@@](O)([C@@H]2[C@H](OC(=O)C(C)C)[C@@H]3[C@@H](OC(=O)C3=C)[C@@H](OC(=O)C)[C@@]12C)C)C(=O)C
• Title of publication: Trilobolide-6-<i>O</i>-isobutyrate, a eudesmanolide from <i>Wedelia trilobata</i>
• Authors of publication: Xue-Song Huang; Ren-Wang Jiang; Vincent Eng-Choon Ooi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o771 - o772
• a: 9.8368 ± 0.0008 Å
• b: 9.8368 ± 0.0008 Å
• c: 42.455 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3557.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes