Information card for entry 4128355

Structure parameters

• Formula: C13 H10 F N3
• Calculated formula: C13 H10 F N3
• SMILES: c1(ccccc1)c1c(cnc2c1c(C)n[nH]2)F
• 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: 10.1762 ± 0.0001 Å
• b: 13.3486 ± 0.0002 Å
• c: 14.3784 ± 0.0002 Å
• α: 65.334 ± 0.001°
• β: 71.413 ± 0.001°
• γ: 77.355 ± 0.001°
• Cell volume: 1673.96 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No