Information card for entry 7158735

Structure parameters

• Formula: C22 H20 N4 O3 S
• Calculated formula: C22 H20 N4 O3 S
• SMILES: S(=O)(=O)(n1nc(cn1)c1[nH]c(c(c1c1ccccc1)C(=O)C)C)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: 6.8927 ± 0.0001 Å
• b: 17.0842 ± 0.0002 Å
• c: 19.2068 ± 0.0002 Å
• α: 111.229 ± 0.001°
• β: 91.775 ± 0.001°
• γ: 99.496 ± 0.001°
• Cell volume: 2069.21 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No