Information card for entry 1572787

Structure parameters

• Formula: C30 H47 N5 O8 S
• Calculated formula: C30 H48 N6 O7 S
• Title of publication: Intramolecular CH⋯π attraction mediated conformational polymorphism of constrained helical peptides.
• Authors of publication: Sun, Jinming; Tian, Zi-You; Liu, Jianbo; Wan, Chuan; Dai, Chuan; Liu, Zhihong; Xing, Yun; Wu, Yujie; Hou, Zhanfeng; Han, Wei; Yin, Feng; Ye, Yuxin; Li, Zigang
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 35
• Pages of publication: 14264 - 14272
• a: 10.30099 ± 0.00006 Å
• b: 10.30099 ± 0.00006 Å
• c: 63.8033 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6770.19 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No