Information card for entry 7117439

Structure parameters

• Formula: C17 H15 Fe N3
• Calculated formula: C17 H15 Fe N3
• SMILES: [Fe]12345678([cH]9[cH]2[cH]3[cH]5[c]19c1c(C#N)c(nc(N)c1)C)[cH]1[cH]8[cH]4[cH]7[cH]61
• 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: 35.793 ± 0.004 Å
• b: 5.7087 ± 0.0006 Å
• c: 13.346 ± 0.0011 Å
• α: 90°
• β: 99.709 ± 0.004°
• γ: 90°
• Cell volume: 2687.9 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0971
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No