Information card for entry 1508688

Structure parameters

• Formula: C60 H68 O12
• Calculated formula: C30 H34 O6
• SMILES: O1[C@@H]2[C@@](CC[C@H]3O[C@@]3(CC[C@@H]3[C@H]2C3(C)C)C)(C)[C@H](c2c1c(c(O)c(c2O)C=O)C=O)c1ccccc1
• Title of publication: Guadial A and psiguadials C and D, three unusual meroterpenoids from Psidium guajava.
• Authors of publication: Shao, Meng; Wang, Ying; Jian, Yu-Qing; Huang, Xiao-Jun; Zhang, Dong-Mei; Tang, Qing-Fa; Jiang, Ren-Wang; Sun, Xue-Gang; Lv, Zhi-Ping; Zhang, Xiao-Qi; Ye, Wen-Cai
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5262 - 5265
• a: 10.8909 ± 0.0003 Å
• b: 13.7047 ± 0.0004 Å
• c: 34.1253 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5093.4 ± 0.2 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: 0.0397
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No