Information card for entry 4028573

Structure parameters

• Formula: C19 H19 N3 O2
• Calculated formula: C19 H19 N3 O2
• SMILES: O=C(OC)[C@]1(N[C@H]([C@H](C1)C#N)c1ncccc1)Cc1ccccc1
• Title of publication: Diastereo- and Enantioselective Three-Component Coupling Approach to Highly Substituted Pyrrolidines
• Authors of publication: Mani Raj Chaulagain; Albert E. Felten; Kevin Gilbert; Zachary D. Aron
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9471 - 9476
• a: 7.1493 ± 0.0003 Å
• b: 12.2599 ± 0.0005 Å
• c: 19.056 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1670.25 ± 0.12 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: 0.0325
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No