Information card for entry 4128353

Structure parameters

• Formula: C23 H18 F N3
• Calculated formula: C23 H18 F N3
• 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: 16.7047 ± 0.0006 Å
• b: 14.256 ± 0.0006 Å
• c: 17.8359 ± 0.0006 Å
• α: 90°
• β: 122.014 ± 0.003°
• γ: 90°
• Cell volume: 3601.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No