Information card for entry 7218965

Structure parameters

• Formula: C28 H36 O7
• Calculated formula: C28 H36 O7
• SMILES: O1c2c(ccc(c2)C)[C@@]2([C@@H]1O)C[C@@H]1[C@H](OC(=O)C)[C@]32C(=C1C)C[C@H]1[C@@H](OC(=O)[C@H]1C)C[C@@H]3C.CO
• Title of publication: One new unusual sesterterpenoid and four new sesquiterpene dimers from Inula britannica
• Authors of publication: Zhang, Xufeng; Ren, Jie; Cheng, Xiangrong; Jin, Huizi; Zhang, Weidong
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 8.7072 ± 0.0002 Å
• b: 16.5203 ± 0.0004 Å
• c: 17.3249 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2492.11 ± 0.1 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: 0.0456
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No