Information card for entry 4028770

Structure parameters

• Formula: C26 H33 N3 O4
• Calculated formula: C26 H33 N3 O4
• SMILES: O[C@H]([C@@H](N1CCCC1)[C@@H](NC(=O)c1ccc(N(=O)=O)cc1)CC(C)C)/C=C/c1ccccc1
• Title of publication: Stereocontrolled Synthesis of 1,2- and 1,3-Diamine Building Blocks from Aziridine Aldehyde Dimers
• Authors of publication: Sean K. Liew; Zhi He; Jeffrey D. St. Denis; Andrei K. Yudin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11637 - 11645
• a: 10.102 ± 0.0006 Å
• b: 10.1363 ± 0.0006 Å
• c: 46.985 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4811.1 ± 0.5 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0313
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No