Information card for entry 4025274

Structure parameters

• Formula: C25 H20 N2 O
• Calculated formula: C25 H20 N2 O
• SMILES: O=C1NC(=C[C@H]([C@]1([N]#[C])Cc1ccccc1)c1ccccc1)c1ccccc1.O=C1NC(=C[C@@H]([C@@]1([N]#[C])Cc1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Scope and Limitations of an Efficient Four-Component Reaction for Dihydropyridin-2-ones
• Authors of publication: Rachel Scheffelaar; Monica Paravidino; Anass Znabet; Rob F. Schmitz; Frans J. J. de Kanter; Martin Lutz; Anthony L. Spek; Célia Fonseca Guerra; F. Matthias Bickelhaupt; Marinus B. Groen; Eelco Ruijter; Romano V. A. Orru
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1723 - 1732
• a: 9.2509 ± 0.0001 Å
• b: 10.0044 ± 0.0001 Å
• c: 11.236 ± 0.0002 Å
• α: 76.1128 ± 0.0005°
• β: 80.0207 ± 0.0005°
• γ: 78.4123 ± 0.0005°
• Cell volume: 980.33 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No