Information card for entry 7063529

Structure parameters

• Formula: C10 H8 N4 O2
• Calculated formula: C10 H8 N4 O2
• Title of publication: 2-Azidoazirines suitable for click chemistry: synthesis of 1-(2H-azirin-2-yl)-1H-1,2,3-triazoles
• Authors of publication: Golubev, Artem A.; Simdianov, Ivan V.; Smetanin, Ilia A.; Agafonova, Anastasiya V.; Rostovskii, Nikolai V.; Khlebnikov, Alexander F.; Novikov, Mikhail S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 47
• Pages of publication: 19957 - 19962
• a: 5.9685 ± 0.0003 Å
• b: 9.2906 ± 0.0004 Å
• c: 9.6913 ± 0.0004 Å
• α: 101.346 ± 0.004°
• β: 99.374 ± 0.004°
• γ: 99.632 ± 0.004°
• Cell volume: 508.69 ± 0.04 ų
• Cell temperature: 99.8 ± 0.7 K
• Ambient diffraction temperature: 99.8 ± 0.7 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: 0.0444
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No