Information card for entry 4115660

Structure parameters

• Formula: C11 H16 N2 O
• Calculated formula: C11 H16 N2 O
• SMILES: C(=O)(C)N[C@H]1C(=C[C@H](C[C@H]1C#N)C)C.C(=O)(C)N[C@@H]1C(=C[C@@H](C[C@@H]1C#N)C)C
• Title of publication: A New Multicomponent Coupling of Aldehydes, Amides, and Dienophiles: Atom-Efficient One-Pot Synthesis of Highly Substituted Cyclohexenes and Cyclohexadienes
• Authors of publication: Helfried Neumann; Axel Jacobi von Wangelin; Dirk Gördes; Anke Spannenberg; Matthias Beller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 8398 - 8399
• a: 8.643 ± 0.002 Å
• b: 15.147 ± 0.003 Å
• c: 9.364 ± 0.002 Å
• α: 90°
• β: 113.28 ± 0.03°
• γ: 90°
• Cell volume: 1126.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections: 0.1614
• Weighted residual factors for significantly intense reflections: 0.1465
• Goodness-of-fit parameter for all reflections: 0.892
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No