Information card for entry 7160482

Structure parameters

• Formula: C22 H20 Cl N3 O4 S
• Calculated formula: C22 H20 Cl N3 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: 33.1807 ± 0.0002 Å
• b: 10.9821 ± 0.0001 Å
• c: 13.8325 ± 0.0001 Å
• α: 90°
• β: 92.237 ± 0.001°
• γ: 90°
• Cell volume: 5036.64 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No