Information card for entry 1554800

Structure parameters

• Formula: C29 H44 O6
• Calculated formula: C29 H44 O6
• SMILES: O[C@]1([C@@H](C[C@@]2(C(=O)C(=C(OC)[C@@](C2=O)(CC=C(C)C)C)C(=C\C(C)C)/OC)CC(=O)C)CCC1)C
• Title of publication: The absolute configurations of hyperilongenols A‒C: rare 12,13-seco-spirocyclic polycyclic polyprenylated acylphloroglucinols with enolizable β,β′-tricarbonyl systems from Hypericum longistylum Oliv.
• Authors of publication: Zhang, Na; Shi, Zhengyi; Guo, Yi; Xie, Shuangshuang; Qiao, Yuben; Li, Xiao-Nian; Xue, Yongbo; Luo, Zengwei; Zhu, Hucheng; Chen, Chunmei; Hu, Linzhen; Zhang, Yonghui
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1491
• a: 12.0011 ± 0.0003 Å
• b: 13.3921 ± 0.0003 Å
• c: 17.7454 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2852.04 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0316
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No