Information card for entry 4113569

Structure parameters

• Formula: C17 H24 N2 O3
• Calculated formula: C17 H24 N2 O3
• SMILES: O[C@@H]1[C@@H](/N=C/[C@H](CCCC)CC)c2cc(N(=O)=O)ccc2C1
• Title of publication: Unfunctionalized, α-Epimerizable Nonracemic Ketones and Aldehydes Can Be Accessed by Crystallization-Induced Dynamic Resolution of Imines
• Authors of publication: Janez Košmrlj; Leland O. Weigel; David A. Evans; C. Wade Downey; Jimmy Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 3208 - 3209
• a: 4.7719 ± 0.0012 Å
• b: 12.98 ± 0.003 Å
• c: 27.034 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1674.5 ± 0.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No