Information card for entry 1548511

Structure parameters

• Formula: C22 H30 O4
• Calculated formula: C22 H30 O4
• SMILES: O(c1cc(O)c(C(=O)CC(C)C)c2O[C@]3(C=C[C@H](C[C@H]3c12)C(C)C)C)C
• Title of publication: Rearranged Phloroglucinol-Monoterpenoid Adducts from Callistemon rigidus
• Authors of publication: Cao, Jia-Qing; Tian, Hai-Yan; Li, Man-Mei; Zhang, Wei; Wang, Ying; Wang, Lei; Ye, Wen-Cai
• Journal of publication: Journal of Natural Products
• Year of publication: 2017
• a: 8.87979 ± 0.00013 Å
• b: 12.7869 ± 0.0002 Å
• c: 17.5805 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1996.18 ± 0.05 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0347
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No