Information card for entry 4119135

Structure parameters

• Formula: C13 H22 O3
• Calculated formula: C13 H22 O3
• SMILES: [C@@]12(CCC[C@H]1C[C@@](C(C)(C)C)(O2)O)C(=O)C.[C@]12(CCC[C@@H]1C[C@](C(C)(C)C)(O2)O)C(=O)C
• Title of publication: Pt-Catalyzed Tandem 1,2-Acyloxy Migration/Intramolecular [3 + 2] Cycloaddition of Enynyl Esters
• Authors of publication: Zheng, Huaiji; Zheng, Jiyue; Yu, Binxun; Chen, Qiang; Wang, Xiaolei; He, Yongping; Yang, Zhen; She, Xuegong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Journal issue: 6
• Pages of publication: 1788 - 1789
• a: 9.4926 ± 0.0019 Å
• b: 11.463 ± 0.003 Å
• c: 12.601 ± 0.003 Å
• α: 92.641 ± 0.012°
• β: 102.774 ± 0.011°
• γ: 90.617 ± 0.011°
• Cell volume: 1335.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2156
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4101892
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No