Information card for entry 1542385

Structure parameters

• Formula: C34 H44 O7
• Calculated formula: C34 H44 O7
• SMILES: O=C1C(C(=O)C2=C(Oc3c(c(O)c4c(O[C@@]5([C@@H]6O[C@@H]6[C@H](C[C@H]45)C(C)C)C)c3[C@@H]2C(C)C)C(=O)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: 6.4131 ± 0.0002 Å
• b: 14.8983 ± 0.0007 Å
• c: 32.7256 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3126.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No