Information card for entry 1557916

Structure parameters

• Formula: C20 H30 O3
• Calculated formula: C20 H30 O3
• SMILES: O[C@@H]1CC(=C[C@H]2[C@]34C(=O)C[C@@H]([C@]3(CC[C@]4(C)[C@@H]12)C)C(C)C)CO
• Title of publication: Psathyrins: Antibacterial Diterpenoids from <i>Psathyrella candolleana</i>.
• Authors of publication: Liu, Ya-Pei; Dai, Quan; Wang, Wen-Xuan; He, Juan; Li, Zheng-Hui; Feng, Tao; Liu, Ji-Kai
• Journal of publication: Journal of natural products
• Year of publication: 2020
• a: 9.0597 ± 0.0003 Å
• b: 9.4554 ± 0.0004 Å
• c: 21.1518 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1811.93 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0393
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No