Information card for entry 1546955

Structure parameters

• Formula: C24 H36 O3
• Calculated formula: C24 H36 O3
• SMILES: O1C2=C(C(=O)C(C(=C2C)OC)(C)C)[C@@H](C[C@@]21[C@@H]1C[C@@]1(CC2)C(C)C)C(C)C
• Title of publication: Anti-inflammatory Meroterpenoids from Baeckea frutescens.
• Authors of publication: Hou, Ji-Qin; Guo, Cui; Zhao, Jian-Juan; Dong, Yang-Yang; Hu, Xiao-Long; He, Qi-Wei; Zhang, Bao-Bao; Yan, Ming; Wang, Hao
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 2204 - 2214
• a: 6.2219 ± 0.0001 Å
• b: 12.662 ± 0.0001 Å
• c: 28.7249 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2263 ± 0.05 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No