Information card for entry 4034231

Structure parameters

• Formula: C30 H38 O5
• Calculated formula: C30 H38 O5
• SMILES: O=C(CCC1=CC[C@H]2[C@H](OC(=O)[C@@]32[C@]2(C[C@H](C4=C2C[C@H]2[C@@H](OC(=O)C2=C)C[C@@H]4C)C3)C)C[C@@H]1C)C
• Title of publication: Heliaquanoids A-E, Five Sesquiterpenoid Dimers from Inula helianthus-aquatica.
• Authors of publication: Zheng, Zai-Qin; Wei, Wen-Jun; Zhang, Junmin; Li, Hang-Ying; Xu, Kai; Xu, Jiayuan; Tang, Bencan; Li, Ya; Gao, Kun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4473 - 4477
• a: 7.6807 ± 0.0002 Å
• b: 10.5907 ± 0.0003 Å
• c: 16.1738 ± 0.0004 Å
• α: 90°
• β: 101.009 ± 0.003°
• γ: 90°
• Cell volume: 1291.43 ± 0.06 ų
• Cell temperature: 278 ± 10 K
• Ambient diffraction temperature: 278 ± 10 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: 0.0495
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No