Information card for entry 1548510

Structure parameters

• Formula: C22 H30 O5
• Calculated formula: C22 H30 O5
• SMILES: Oc1cc(OC)c2c(O[C@@]3([C@@H]4O[C@@H]4[C@H](C[C@H]23)C(C)C)C)c1C(=O)[C@@H](C)CC
• 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: 7.5243 ± 0.0001 Å
• b: 12.3365 ± 0.0002 Å
• c: 22.0854 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2050.04 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0307
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No