Information card for entry 7160480

Structure parameters

• Formula: C21 H20 N2 O4 S
• Calculated formula: C21 H20 N2 O4 S
• Title of publication: Investigation of the photochemical behavior of allomaltol-containing 2-aminothiazole derivatives.
• Authors of publication: Migulin, Alexander V.; Milyutin, Constantine V.; Lichitsky, Boris V.; Korobkov, Stepan M.; Komogortsev, Andrey N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 17
• Pages of publication: 4172 - 4185
• a: 13.2397 ± 0.0003 Å
• b: 19.0851 ± 0.0004 Å
• c: 6.99979 ± 0.00012 Å
• α: 90°
• β: 93.802 ± 0.0018°
• γ: 90°
• Cell volume: 1764.82 ± 0.06 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No