Information card for entry 4114366

Structure parameters

• Formula: C21 H31 N O2
• Calculated formula: C21 H31 N O2
• SMILES: N1(C(=O)CC[C@@H](CC1)C(C)(C)C)C[C@]1(CCc2ccccc12)CO.N1(C(=O)CC[C@H](CC1)C(C)(C)C)C[C@@]1(CCc2ccccc12)CO
• 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: 7.0765 ± 0.0004 Å
• b: 22.4698 ± 0.0012 Å
• c: 11.6678 ± 0.0006 Å
• α: 90°
• β: 100.383 ± 0.002°
• γ: 90°
• Cell volume: 1824.89 ± 0.17 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: 0.0659
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No