Information card for entry 4514225

Structure parameters

• Formula: C10 H16 O2
• Calculated formula: C10 H16 O2
• SMILES: O=C(O)C1C[C@H]2C[C@@H](C1)CCC2
• 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: 6.0866 ± 0.0008 Å
• b: 21.259 ± 0.004 Å
• c: 7.3676 ± 0.001 Å
• α: 90°
• β: 106.814 ± 0.014°
• γ: 90°
• Cell volume: 912.6 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No