Information card for entry 4518528

Structure parameters

• Chemical name: Linderaggrenolide A
• Formula: C31 H38 O8
• Calculated formula: C31 H38 O8
• SMILES: O1C(=O)C(=C2[C@H](O)[C@H]3C(=C)[C@@H]4[C@H]([C@]3(C)C[C@@]12O[C@H]1O[C@]2(OC)[C@@]3(O[C@]13C)[C@H](O)[C@@H]1[C@](C2)(C)[C@H]2[C@@H](C1=C)C2)C4)C
• Title of publication: Linderaggrenolides A–N, Oxygen-Conjugated Sesquiterpenoid Dimers from the Roots of Lindera aggregata
• Authors of publication: Liu, Xin; Fu, Jing; Yang, Ji; Huang, Ancheng C.; Li, Run-Feng; Bai, Li-Ping; Liu, Liang; Jiang, Zhi-Hong; Zhu, Guo-Yuan
• Journal of publication: ACS Omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 5898 - 5909
• a: 8.0424 ± 0.00005 Å
• b: 13.88872 ± 0.00007 Å
• c: 25.03583 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2796.47 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 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: 0.0311
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No