Information card for entry 4127344

Structure parameters

• Formula: C14 H22 O4
• Calculated formula: C14 H22 O4
• SMILES: O=C1OC[C@@H]2[C@@]1(C)CCC[C@@H]2C(=O)OC(C)(C)C.O=C1OC[C@H]2[C@]1(C)CCC[C@H]2C(=O)OC(C)(C)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: 6.5809 ± 0.0003 Å
• b: 19.9485 ± 0.0012 Å
• c: 10.8622 ± 0.0005 Å
• α: 90°
• β: 103.053 ± 0.005°
• γ: 90°
• Cell volume: 1389.13 ± 0.13 ų
• Cell temperature: 180.1 ± 0.4 K
• Ambient diffraction temperature: 180.1 ± 0.4 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: 0.0681
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No