Information card for entry 4028627

Structure parameters

• Formula: C19 H17 N3 O
• Calculated formula: C19 H17 N3 O
• SMILES: O=C(N1N2CCc3ccccc3[C@H]2[C@@H](C1)C#N)c1ccccc1.O=C(N1N2CCc3ccccc3[C@@H]2[C@H](C1)C#N)c1ccccc1
• Title of publication: Enantioselective 1,3-Dipolar Cycloaddition of C,N-Cyclic Azomethine Imines to Unsaturated Nitriles Catalyzed by NiII-Pigiphos
• Authors of publication: Sandra Milosevic; Antonio Togni
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9638 - 9646
• a: 11.4553 ± 0.0002 Å
• b: 8.5264 ± 0.0001 Å
• c: 16.0262 ± 0.0003 Å
• α: 90°
• β: 104.796 ± 0.001°
• γ: 90°
• Cell volume: 1513.41 ± 0.04 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No