Information card for entry 4127342

Structure parameters

• Formula: C10 H14 O4
• Calculated formula: C10 H14 O4
• SMILES: O1C(=O)[C@]2([C@@H](C1)[C@@H](CCC2)C(=O)O)C.O1C(=O)[C@@]2([C@H](C1)[C@H](CCC2)C(=O)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: 21.1666 ± 0.001 Å
• b: 7.7501 ± 0.0003 Å
• c: 12.954 ± 0.0005 Å
• α: 90°
• β: 108.914 ± 0.004°
• γ: 90°
• Cell volume: 2010.28 ± 0.15 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No