Information card for entry 4023571

Structure parameters

• Formula: C20 H20 N4
• Calculated formula: C20 H20 N4
• SMILES: [C@]1([C@H]2C[C@]2(C#N)C)(C(=C1[C@H]1[C@](C1)(C#N)C)[C@@H]1[C@@]([C@@H]1C#N)(C#N)C)C
• Title of publication: Tetramerization of 3-Methyl-cyclopropene-3-carbonitrile: A Novel CN-Alder-ene Reaction
• Authors of publication: Roman V. Ashirov; Grigory A. Shamov; Olga A. Lodochnikova; I. A. Litvynov; Svetlana A. Appolonova; Vitaly V. Plemenkov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5985 - 5988
• a: 6.6748 ± 0.0005 Å
• b: 16.397 ± 0.004 Å
• c: 16.741 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1832.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1639
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.2137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No