Information card for entry 7158333

Structure parameters

• Formula: C15 H14 N4 S
• Calculated formula: C15 H14 N4 S
• SMILES: s1c(nc2c1cccc2)/C(C#N)=C1/N(C(=C(N1)C)C)C
• Title of publication: A novel approach to bis(1,3-azol-2-yl)acetonitriles and bis(1,3-azol-2-yl)methanes <i>via</i> the [3 + 2]-dipolar cycloaddition of imidazole <i>N</i>-oxides and 2-heteroaryl-3,3-dimethylacrylonitriles.
• Authors of publication: Kutasevich, Anton V.; Niktarov, Anton S.; Uvarova, Ekaterina S.; Karnoukhova, Valentina A.; Mityanov, Vitaly S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 41
• Pages of publication: 8988 - 8998
• a: 8.3093 ± 0.0004 Å
• b: 7.7536 ± 0.0003 Å
• c: 21.1019 ± 0.0009 Å
• α: 90°
• β: 94.235 ± 0.002°
• γ: 90°
• Cell volume: 1355.82 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No