Information card for entry 1546738

Structure parameters

• Formula: C29 H44 O3
• Calculated formula: C29 H44 O3
• SMILES: O1C2=C(C(=O)C(=C(OC)C2(C)C)C)[C@H](C[C@]21C=C1[C@H](CC2)[C@H](C)CC[C@H]1C(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: 14.1074 ± 0.0002 Å
• b: 5.8267 ± 0.0001 Å
• c: 17.4282 ± 0.0002 Å
• α: 90°
• β: 112.703 ± 0.002°
• γ: 90°
• Cell volume: 1321.59 ± 0.04 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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: 0.0316
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No