Information card for entry 4514224

Structure parameters

• Formula: C10 H16 O2
• Calculated formula: C10 H16 O2
• SMILES: OC(=O)C1C[C@@H]2CCC[C@H](C1)C2
• Title of publication: A Comprehensive Study on Metal Triflate-Promoted Hydrogenolysis of Lactones to Carboxylic Acids: From Synthetic and Mechanistic Perspectives
• Authors of publication: Zhu, Rui; Jiang, Ju-Long; Li, Xing-Long; Deng, Jin; Fu, Yao
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 7520
• a: 5.9454 ± 0.0003 Å
• b: 23.5638 ± 0.001 Å
• c: 6.5353 ± 0.0003 Å
• α: 90°
• β: 104.593 ± 0.004°
• γ: 90°
• Cell volume: 886.03 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No