Information card for entry 7158334

Structure parameters

• Formula: C21 H18 N4 O S
• Calculated formula: C21 H18 N4 O S
• SMILES: s1c(nc(c1)c1ccccc1)/C(C#N)=C1/N(C(=C(N1)C)C)Cc1occc1
• 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: 12.1703 ± 0.0004 Å
• b: 8.7069 ± 0.0003 Å
• c: 17.7917 ± 0.0006 Å
• α: 90°
• β: 104.923 ± 0.002°
• γ: 90°
• Cell volume: 1821.72 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No