Information card for entry 7158551

Structure parameters

• Formula: C30 H48 O3
• Calculated formula: C30 H48 O3
• SMILES: O(C(=O)[C@]12CC[C@]([C@@H]3[C@H](C(C3)(C)C)CC1)(C2)C)[C@H]1[C@@]2(O[C@@]([C@@H]3[C@H](C(C3)(C)C)CC2)(CC1)C)C
• Title of publication: Convergent Biomimetic Semisynthesis of Disesquiterpenoid Rumphellolide J
• Authors of publication: Stakanovs, Georgijs; Belyakov, Sergey; Jirgensons, Aigars; Rasina, Dace
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.14005 ± 0.00014 Å
• b: 15.6385 ± 0.0002 Å
• c: 10.95867 ± 0.00019 Å
• α: 90°
• β: 99.0409 ± 0.0017°
• γ: 90°
• Cell volume: 1377.69 ± 0.04 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No