Information card for entry 1548512

Structure parameters

• Formula: C21 H28 O5
• Calculated formula: C21 H28 O5
• SMILES: O(c1cc(O)c(C(=O)C(C)C)c2O[C@@]3([C@@H]4O[C@@H]4[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: 7.48087 ± 0.00009 Å
• b: 22.1683 ± 0.0002 Å
• c: 11.52385 ± 0.00013 Å
• α: 90°
• β: 90.1036 ± 0.001°
• γ: 90°
• Cell volume: 1911.09 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No