Information card for entry 7058897

Structure parameters

• Formula: C20 H22 N4
• Calculated formula: C20 H22 N4
• Title of publication: Aminonitrones as Highly Reactive Bifunctional Synthons. Expedient One-pot Route to 5-Amino-1,2,4-triazoles and 5-Amino-1,2,4-oxadiazoles ‒ Potential Antimicrobials Targeting Multi-drug Resistant Bacteria
• Authors of publication: Il’in, Mikhail; Sysoeva, Alexandra A.; Bolotin, Dmitrii S.; Novikov, Alexander S.; Suslonov, Vitalii V.; Rogacheva, Elizaveta V.; Kraeva, Liudmila A.; Kukushkin, Vadim Yu.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• a: 11.8183 ± 0.0004 Å
• b: 9.0129 ± 0.0004 Å
• c: 32.7415 ± 0.0011 Å
• α: 90°
• β: 91.807 ± 0.003°
• γ: 90°
• Cell volume: 3485.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No