Information card for entry 1559295

Structure parameters

• Formula: C9 H8 N2
• Calculated formula: C9 H8 N2
• SMILES: [C@@H]12C=C[C@@H](C1)[C@@H]([C@@H]2C#N)C#N
• Title of publication: The Simplest Diels-Alder Reactions Are Not Endo-Selective
• Authors of publication: Lording, William J.; Fallon, Thomas; Sherburn, Michael Stephen; Paddon-Row, Michael N
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 10.0517 ± 0.0003 Å
• b: 11.6821 ± 0.0006 Å
• c: 12.7352 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1495.43 ± 0.12 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0478
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No