Information card for entry 7117438

Structure parameters

• Formula: C14 H14 N2 O S
• Calculated formula: C14 H14 N2 O S
• SMILES: S(c1ccc(cc1)C1C(=C(NC(=O)C1)C)C#N)C
• Title of publication: KO(t)Bu-mediated annulation of acetonitrile with aldehyde: synthesis of substituted dihydropyridin-2(1H)-ones, pyridin-2(1H)-ones, and thiopyridin-2(1H)-ones.
• Authors of publication: Yadav, Abhimanyu; Verma, Ajay; Patel, Saket; Kumar, Amit; Rathore, Vandana; Meenakshi, ?; Kumar, Shailesh; Kumar, Sangit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 58
• Pages of publication: 11658 - 11661
• a: 20.924 ± 0.005 Å
• b: 5.7267 ± 0.0011 Å
• c: 23.879 ± 0.006 Å
• α: 90°
• β: 112.393 ± 0.007°
• γ: 90°
• Cell volume: 2645.5 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No