Information card for entry 7159931

Structure parameters

• Formula: C22 H18 Cl2 N3 O2
• Calculated formula: C22 H18 Cl2 N3 O2
• SMILES: Clc1c(C(c2n(=O)c(C)c(n2C)C)/C(=C(O)c2ccccc2)C#N)ccc(Cl)c1
• Title of publication: Three-component cascade reaction of 3-ketonitriles, 2-unsubstituted imidazole <i>N</i>-oxides, and aldehydes.
• Authors of publication: Uvarova, Ekaterina S.; Kutasevich, Anton V.; Lipatov, Egor S.; Pytskii, Ivan S.; Raitman, Oleg A.; Selivantev, Yuriy M.; Mityanov, Vitaly S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 21
• Pages of publication: 4297 - 4308
• a: 13.8855 ± 0.0002 Å
• b: 10.0424 ± 0.0002 Å
• c: 29.2647 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4080.78 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No