Information card for entry 1542386

Structure parameters

• Formula: C21 H28 O4
• Calculated formula: C21 H28 O4
• SMILES: O(c1cc(O)c(c2O[C@@]3(C=C[C@H](C[C@@H]3c12)C(C)C)C)C(=O)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: 8.8562 ± 0.0002 Å
• b: 9.9924 ± 0.0003 Å
• c: 11.4351 ± 0.0003 Å
• α: 90°
• β: 105.077 ± 0.003°
• γ: 90°
• Cell volume: 977.11 ± 0.05 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 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No