Information card for entry 1572494

Structure parameters

• Formula: C17 H13 N7 O4 S
• Calculated formula: C17 H13 N7 O4 S
• Title of publication: 2<i>H</i>-Thiazolo[4,5-<i>d</i>][1,2,3]triazole: synthesis, functionalization, and application in scaffold-hopping.
• Authors of publication: Miyazaki, Ryuya; Takada, Fumito; Kikuchi, Takunari; Oguro, Yuya; Kamata, Makoto; Yukawa, Takafumi; Kato, Kenta; Muto, Kei; Yamaguchi, Junichiro
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 38
• Pages of publication: 15835 - 15840
• a: 17.5466 ± 0.0005 Å
• b: 4.9289 ± 0.0002 Å
• c: 23.3375 ± 0.0006 Å
• α: 90°
• β: 97.338 ± 0.003°
• γ: 90°
• Cell volume: 2001.82 ± 0.11 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No