Information card for entry 4032137

Structure parameters

• Formula: C29 H44 O3
• Calculated formula: C29 H44 O3
• SMILES: O1C2=C(C(=O)C(C(=C2C)OC)(C)C)[C@@H]([C@@H]2CCC(=C)[C@@H]3[C@@H](CC[C@@]12C)C(C3)(C)C)C(C)C
• Title of publication: Frutescone A-G, Tasmanone-Based Meroterpenoids from the aerial parts of Baeckea frutescens.
• Authors of publication: Hou, Ji-Qin; Guo, Cui; Zhao, Jian-Juan; He, Qi-Wei; Zhang, Bao-Bao; Wang, Hao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1448 - 1457
• a: 8.419 ± 0.0001 Å
• b: 17.2192 ± 0.0001 Å
• c: 18.2072 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2639.47 ± 0.04 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0317
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No