Information card for entry 4114368

Structure parameters

• Formula: C20 H31 N O3
• Calculated formula: C20 H31 N O3
• SMILES: [C@H](CN1CC[C@@H](CCC1=O)C(C)(C)C)(CO)c1ccc(cc1)OC.[C@@H](CN1CC[C@H](CCC1=O)C(C)(C)C)(CO)c1ccc(cc1)OC
• Title of publication: Unusual Tethering Effects in the Schmidt Reaction of Hydroxyalkyl Azides with Ketones: Cation-π and Steric Stabilization of a Pseudoaxial Phenyl Group
• Authors of publication: Christopher E. Katz; Jeffrey Aubé
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 13948 - 13949
• a: 15.809 ± 0.014 Å
• b: 6.497 ± 0.006 Å
• c: 18.623 ± 0.019 Å
• α: 90°
• β: 97.64 ± 0.03°
• γ: 90°
• Cell volume: 1896 ± 3 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: 0.1249
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1868
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No