Information card for entry 7159930

Structure parameters

• Formula: C23 H21 N3 O2
• Calculated formula: C23 H21 N3 O2
• SMILES: O=C(C(=C(c1n(C)c(C)c(C)n1)\c1ccc(OC)cc1)/C#N)c1ccccc1
• 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: 28.6642 ± 0.0005 Å
• b: 8.551 ± 0.0002 Å
• c: 17.5757 ± 0.0003 Å
• α: 90°
• β: 116.701 ± 0.001°
• γ: 90°
• Cell volume: 3848.55 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1151
• 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