Information card for entry 7219080

Structure parameters

• Formula: C28 H42 O2
• Calculated formula: C28 H42 O2
• SMILES: O1[C@@H]2CCC(=C[C@H]3[C@@H](CC[C@@]12C)C3(C)C)[C@@H]1CCC(=O)[C@H]2[C@H]3[C@@H](CC[C@@]12C)C3(C)C
• Title of publication: Valeriadimers A-C, three sesquiterpenoid dimers from Valeriana officinalis var. latifolia
• Authors of publication: Han, Zhu-zhen; Ye, Ji; Liu, Qing-Xin; Shen, Yunheng; yue, rongcai; Li, Hui-Liang; Zhang, Weidong
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 8.5312 ± 0.0002 Å
• b: 11.5963 ± 0.0002 Å
• c: 24.0459 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2378.87 ± 0.09 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No