Information card for entry 4127338

Structure parameters

• Formula: C20 H24 O5
• Calculated formula: C20 H24 O5
• SMILES: O=C1C(=C)[C@H]2C[C@@]31[C@@H](CC2)[C@]1(COC3=O)CCC[C@@]2([C@H]1COC2=O)C
• Title of publication: Tandem Decarboxylative Cyclization/Alkenylation Strategy for Total Syntheses of (+)-Longirabdiol, (-)-Longirabdolactone, and (-)-Effusin.
• Authors of publication: Zhang, Jianpeng; Li, Zijian; Zhuo, Junming; Cui, Yue; Han, Ting; Li, Chao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 20
• Pages of publication: 8372 - 8380
• a: 13.2016 ± 0.0002 Å
• b: 13.2016 ± 0.0002 Å
• c: 20.4473 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3086.17 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No