Information card for entry 4127580

Structure parameters

• Common name: KZ-I-417
• Formula: C14 H25 N O3
• Calculated formula: C14 H25 N O3
• SMILES: O=C1[C@H]([C@H](CN(CCC1)C(=O)OC(C)(C)C)C)C.O=C1[C@@H]([C@@H](CN(CCC1)C(=O)OC(C)(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: 12.564 ± 0.0005 Å
• b: 9.2554 ± 0.0004 Å
• c: 12.341 ± 0.0005 Å
• α: 90°
• β: 91.5498 ± 0.0012°
• γ: 90°
• Cell volume: 1434.55 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No