Information card for entry 4128356

Structure parameters

• Formula: C14 H11 F N4
• Calculated formula: C14 H11 F N4
• SMILES: c1(ccccc1)C#CC(=N\Nc1ncc(cn1)F)/C
• Title of publication: Activating Pyrimidines by Pre-distortion for the General Synthesis of 7-Aza-indazoles from 2-Hydrazonylpyrimidines via Intramolecular Diels-Alder Reactions.
• Authors of publication: Le Fouler, Vincent; Chen, Yu; Gandon, Vincent; Bizet, Vincent; Salomé, Christophe; Fessard, Thomas; Liu, Fang; Houk, K. N.; Blanchard, Nicolas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 40
• Pages of publication: 15901 - 15909
• a: 12.2141 ± 0.0006 Å
• b: 11.1208 ± 0.0006 Å
• c: 9.4452 ± 0.0003 Å
• α: 90°
• β: 105.823 ± 0.003°
• γ: 90°
• Cell volume: 1234.33 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1213
• Residual factor for significantly intense reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.448
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No