Information card for entry 7117436

Structure parameters

• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• SMILES: O=C1NC(=C(C(c2ccccc2)C1)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: 18.9282 ± 0.0017 Å
• b: 6.0959 ± 0.0005 Å
• c: 20.6755 ± 0.0019 Å
• α: 90°
• β: 116.768 ± 0.005°
• γ: 90°
• Cell volume: 2130 ± 0.3 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 K
• Number of distinct elements: 4
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No