Information card for entry 1513442

Structure parameters

• Formula: C20 H29 N3 O2
• Calculated formula: C20 H29 N3 O2
• SMILES: [C@]12(N=NC[C@@]1(CN([C@@H]2C)[C@H](C)c1ccccc1)C)C(=O)OC(C)(C)C
• Title of publication: Asymmetric Domino Aza-Michael Addition/[3 + 2] Cycloaddition Reactions as a Versatile Approach to α,β,γ-Triamino Acid Derivatives.
• Authors of publication: Kapras, Vojtěch; Pohl, Radek; Císařová, Ivana; Jahn, Ullrich
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1088 - 1091
• a: 8.2352 ± 0.0002 Å
• b: 9.944 ± 0.0002 Å
• c: 23.9419 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1960.62 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No