Information card for entry 1572722

Structure parameters

• Formula: C17 H18 N4 O2 S
• Calculated formula: C17 H18 N4 O2 S
• Title of publication: Simultaneous formation of helical and sheet-like assemblies from short azapeptides enables spontaneous resolution
• Authors of publication: Yan, Xiaosheng; Weng, Peimin; Cao, Jinlian; Lin, Kexin; Qi, Yuanwei; Wu, Xin; Jiang, Yun-Bao
• Journal of publication: Nanoscale
• Year of publication: 2024
• a: 4.704 ± 0.0001 Å
• b: 15.8512 ± 0.0003 Å
• c: 22.2569 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1659.56 ± 0.06 ų
• Cell temperature: 99.9 ± 0.7 K
• Ambient diffraction temperature: 99.9 ± 0.7 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No