Information card for entry 1572723

Structure parameters

• Formula: C17 H17 I N4 O2 S
• Calculated formula: C17 H17 I 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: 4.6565 ± 0.0001 Å
• b: 16.8753 ± 0.0003 Å
• c: 22.9925 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1806.75 ± 0.06 ų
• Cell temperature: 100.1 ± 0.2 K
• Ambient diffraction temperature: 100.1 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No