Information card for entry 7155297

Structure parameters

• Formula: C25 H38 N6 O7 S2
• Calculated formula: C25 H38 N6 O9 S2
• SMILES: S1(=NS(=O)(=O)c2ccc(cc2)C)C[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C)CCCCC1)C)C)C(=O)N.O.O.S1(=NS(=O)(=O)c2ccc(cc2)C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCCC1)C)C)C(=O)N.O.O
• Title of publication: An in-tether sulfilimine chiral center induces β-turn conformation in short peptides.
• Authors of publication: Lin, Huacan; Jiang, Yixiang; Hu, Kuan; Zhang, Qingzhou; He, Chuanxin; Wang, Tao; Li, Zigang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 42
• Pages of publication: 9993 - 9999
• a: 16.529 ± 0.004 Å
• b: 9.1486 ± 0.0018 Å
• c: 21.563 ± 0.005 Å
• α: 90°
• β: 110.685 ± 0.008°
• γ: 90°
• Cell volume: 3050.5 ± 1.2 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.3475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.948
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No