Information card for entry 7159049

Structure parameters

• Formula: C22 H21 N3 O3
• Calculated formula: C22 H21 N3 O3
• Title of publication: Assembly of isoxazol-5-one with 2-unsubstituted imidazole <i>N</i>-oxides and aldehydes.
• Authors of publication: Uvarova, Ekaterina S.; Kutasevich, Anton V.; Lipatov, Egor S.; Mityanov, Vitaly S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 3
• Pages of publication: 651 - 659
• a: 8.1378 ± 0.0001 Å
• b: 24.1686 ± 0.0004 Å
• c: 10.0882 ± 0.0002 Å
• α: 90°
• β: 111.523 ± 0.001°
• γ: 90°
• Cell volume: 1845.79 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0536
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1092
• 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