Information card for entry 4127578

Structure parameters

• Common name: KZ1
• Formula: C16 H27 N O3
• Calculated formula: C16 H27 N O3
• SMILES: O=C1[C@@H]2[C@H](CN(CCC1)C(=O)OC(C)(C)C)CCCC2.O=C1[C@H]2[C@@H](CN(CCC1)C(=O)OC(C)(C)C)CCCC2
• 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: 15.3169 ± 0.0012 Å
• b: 8.695 ± 0.0007 Å
• c: 11.702 ± 0.0009 Å
• α: 90°
• β: 102.131 ± 0.0016°
• γ: 90°
• Cell volume: 1523.7 ± 0.2 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: 0.0507
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No