Information card for entry 4037185

Structure parameters

• Formula: C17 H11 F2 N3
• Calculated formula: C17 H11 F2 N3
• SMILES: Fc1ccc(C2=NNC(c3ccc(F)cc3)=C(C2)C#N)cc1
• Title of publication: One-Pot Synthesis of 2-Cyano-1,4-diketones: Applications to Synthesis of Cyanosubstituted Furans, Pyrroles, and Dihydropyridazines.
• Authors of publication: Chan, Chieh-Kai; Chan, Yi-Ling; Tsai, Yu-Lin; Chang, Meng-Yang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 8112 - 8120
• a: 27.1 ± 0.004 Å
• b: 7.4176 ± 0.0012 Å
• c: 6.8847 ± 0.0011 Å
• α: 90°
• β: 97.264 ± 0.004°
• γ: 90°
• Cell volume: 1372.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1825
• Residual factor for significantly intense reflections: 0.1715
• Weighted residual factors for significantly intense reflections: 0.466
• Weighted residual factors for all reflections included in the refinement: 0.4718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No