Information card for entry 4127579

Structure parameters

• Common name: KZ3
• Formula: C14 H25 N O3
• Calculated formula: C14 H25 N O3
• SMILES: O=C1[C@H](CCN(CC[C@H]1C)C(=O)OC(C)(C)C)C.O=C1[C@@H](CCN(CC[C@@H]1C)C(=O)OC(C)(C)C)C
• Title of publication: Catalytic Ring Expansions of Cyclic Alcohols Enabled by Proton-Coupled Electron Transfer.
• Authors of publication: Zhao, Kuo; Yamashita, Kenji; Carpenter, Joseph E.; Sherwood, Trevor C.; Ewing, William R.; Cheng, Peter T. W.; Knowles, Robert R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 8752 - 8757
• a: 6.6727 ± 0.0001 Å
• b: 17.8456 ± 0.0004 Å
• c: 12.3622 ± 0.0003 Å
• α: 90°
• β: 98.4333 ± 0.0007°
• γ: 90°
• Cell volume: 1456.15 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No