Information card for entry 4023254

Structure parameters

• Formula: C22 H25 N3 O
• Calculated formula: C22 H25 N3 O
• SMILES: C1(=O)N([C@H](CN1c1ccccc1)C(C)C)C1[C@@H]([C@H](c2ccccc2)N=1)C
• Title of publication: Stereoselective Synthesis of Quaternary Center Bearing Azetines and Their β-Amino Acid Derivatives
• Authors of publication: Christopher J. MacNevin; Rhonda L. Moore; Dennis C. Liotta
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1264 - 1269
• a: 6.7914 ± 0.0002 Å
• b: 15.6058 ± 0.0005 Å
• c: 18.4686 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1957.4 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0279
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No