Information card for entry 7063528

Structure parameters

• Chemical name: methyl 2-azido-3-(2-bromophenyl)-2H-azirine-2-carboxylate
• Formula: C10 H7 Br N4 O2
• Calculated formula: C10 H7 Br 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: 8.1274 ± 0.0004 Å
• b: 19.4244 ± 0.0007 Å
• c: 7.4857 ± 0.0003 Å
• α: 90°
• β: 110.223 ± 0.005°
• γ: 90°
• Cell volume: 1108.92 ± 0.09 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 5
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No