Information card for entry 1542384

Structure parameters

• Formula: C35 H46 O6
• Calculated formula: C35 H46 O6
• SMILES: O=C1C(C(=O)C2=C(Oc3c(C(=O)C(C)C)c4O[C@@]5(C=C[C@H](C[C@@H]5c4c(OC)c3[C@H]2C(C)C)C(C)C)C)C1(C)C)(C)C
• Title of publication: Callistrilones A and B, Triketone-Phloroglucinol-Monoterpene Hybrids with a New Skeleton from Callistemon rigidus.
• Authors of publication: Cao, Jia-Qing; Huang, Xiao-Jun; Li, Yu-Ting; Wang, Ying; Wang, Lei; Jiang, Ren-Wang; Ye, Wen-Cai
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 120 - 123
• a: 9.7832 ± 0.0007 Å
• b: 24.3518 ± 0.0014 Å
• c: 27.7523 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6611.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 1 21
• Hall space group symbol: P 2c
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No