Information card for entry 7158734

Structure parameters

• Formula: C17 H14 N4 O2 S
• Calculated formula: C17 H14 N4 O2 S
• SMILES: S(=O)(=O)(n1nncc1C1N=C1c1ccccc1)c1ccc(cc1)C
• Title of publication: Azirine-triazole hybrids: selective synthesis of 5-(2H-azirin-2-yl)-, 5-(1H-pyrrol-2-yl)-1H-1,2,3-triazoles and 2-(5-(2H-azirin-2-yl)-1H-1,2,3-triazol-1-yl)pyridines
• Authors of publication: Krivolapova, Yulia V.; Tomashenko, Olesya A.; Funt, Liya D.; Spiridonova, Dar’ya V.; Novikov, Mikhail Sergeevich; Khlebnikov, Alexander F.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 7.6565 ± 0.0004 Å
• b: 44.4687 ± 0.0014 Å
• c: 9.847 ± 0.0004 Å
• α: 90°
• β: 110.866 ± 0.005°
• γ: 90°
• Cell volume: 3132.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1257
• Residual factor for significantly intense reflections: 0.1175
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.299
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No