Information card for entry 4128354

Structure parameters

• Formula: C22 H25 F N4 O2
• Calculated formula: C22 H25 F N4 O2
• SMILES: c1c(c(c2c(C3CCN(CC3)C(=O)OC(C)(C)C)n[nH]c2n1)c1ccccc1)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: 8.0215 ± 0.0003 Å
• b: 10.3318 ± 0.0004 Å
• c: 12.9525 ± 0.0005 Å
• α: 73.191 ± 0.001°
• β: 89.769 ± 0.001°
• γ: 75.301 ± 0.001°
• Cell volume: 991.17 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1409
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No