Information card for entry 1557187

Structure parameters

• Formula: C15 H16 O6
• Calculated formula: C15 H16 O6
• SMILES: O1C(=O)c2cccc(C)c2[C@@]1(C1=C(C)[C@H](O)OC1=O)C.O.O1C(=O)c2cccc(C)c2[C@]1(C1=C(C)[C@@H](O)OC1=O)C.O
• Title of publication: Modified Eremophilanes from Parasenecio hastatus and Their Neuroprotective Activities
• Authors of publication: Liu, Tingting; Wu, Haibo; Zhang, Jing; Deng, Wenjie; Yang, Luowenlei
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 6.20271 ± 0.00018 Å
• b: 12.9748 ± 0.0004 Å
• c: 17.3444 ± 0.0004 Å
• α: 90°
• β: 96.612 ± 0.002°
• γ: 90°
• Cell volume: 1386.57 ± 0.07 ų
• Cell temperature: 108 ± 0.14 K
• Ambient diffraction temperature: 108 ± 0.14 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No