Information card for entry 1558662

Structure parameters

• Formula: C22 H32 O4
• Calculated formula: C22 H32 O4
• SMILES: [C@]12([C@@H]3C[C@H](CC1)C3(C)C)C[C@H](C1=C(C[C@](C1=O)(C(=O)C)OC)O2)C(C)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: 6.0857 ± 0.0001 Å
• b: 16.6326 ± 0.0003 Å
• c: 19.5442 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1978.28 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No