Information card for entry 1558318

Structure parameters

• Formula: C22 H27 N O7
• Calculated formula: C22 H27 N O7
• SMILES: [C@@]1(CCC(=O)O1)([C@H]1CC([C@@H]1CCC(=O)C)(C)C)COC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: A Concise Bioinspired Semisynthesis of Rumphellaones A-C and Their C-8 Epimers from β-Caryophyllene.
• Authors of publication: Stakanovs, Georgijs; Mishnev, Anatoly; Rasina, Dace; Jirgensons, Aigars
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 2004 - 2009
• a: 18.754 ± 0.0002 Å
• b: 9.0751 ± 0.0001 Å
• c: 26.1928 ± 0.0003 Å
• α: 90°
• β: 102.75 ± 0.001°
• γ: 90°
• Cell volume: 4347.95 ± 0.08 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No