Information card for entry 1558661

Structure parameters

• Formula: C23 H34 O4
• Calculated formula: C23 H34 O4
• SMILES: O=C([C@]1(OC)C(=O)C2=C(O[C@]3([C@H]4C[C@@H](CC3)C4(C)C)C[C@H]2[C@H](C)CC)C1)C
• Title of publication: Myrcaulones A‒C, Unusual Rearranged Triketone‒Terpene Adducts from Myrciaria cauliflora
• Authors of publication: Chen, Ming; Wang, Wen-Jing; Li, Ni-Ping; Zeng, Hu-Hu; Guo, Hong; Jiang, Ren-Wang; Wang, Lei; Ye, Wen-Cai
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 10.715 ± 0.002 Å
• b: 11.6367 ± 0.0016 Å
• c: 14.6771 ± 0.0016 Å
• α: 110.288 ± 0.011°
• β: 110.241 ± 0.013°
• γ: 91.134 ± 0.013°
• Cell volume: 1590.1 ± 0.5 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1496
• Residual factor for significantly intense reflections: 0.1277
• Weighted residual factors for significantly intense reflections: 0.3099
• Weighted residual factors for all reflections included in the refinement: 0.352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No