Information card for entry 4127581

Structure parameters

• Common name: KY1-Mo
• Formula: C28 H40 O2
• Calculated formula: C28 H40 O2
• SMILES: O([C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](C(=O)CC[C@H]4[C@@H]3CC[C@H]2C1)Cc1ccccc1)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: 6.7263 ± 0.0005 Å
• b: 9.6206 ± 0.0007 Å
• c: 10.0133 ± 0.0007 Å
• α: 114.987 ± 0.002°
• β: 102.242 ± 0.002°
• γ: 94.169 ± 0.002°
• Cell volume: 564.26 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No