Information card for entry 1551181

Structure parameters

• Formula: C51 H53 Cl6 N5 O18 S2
• Calculated formula: C51 H53 Cl6 N5 O18 S2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.S(=O)(=O)(N([C@H](C(=O)OCc1ccccc1)CCCCNC(=O)OCc1ccccc1)CC[C@H](N(S(=O)(=O)c1c(N(=O)=O)cccc1)[C@H](C(=O)O)CCC(=O)O)C(=O)OCc1ccccc1)c1c(N(=O)=O)cccc1
• Title of publication: De Novo Synthesis, Structural Assignment and Biological Evaluation of Pseudopaline, a Metallophore Produced by Pseudomonas aeruginosa
• Authors of publication: Lei, Xiaoguang; Zhang, Jian; Zhao, Tianhu; Yang, Rongwen; Siridechakorn, Ittipon; Wang, Sanshan; Guo, Qianqian; Bai, Yingjie; Shen, Hong C.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 14.5442 ± 0.0002 Å
• b: 14.2345 ± 0.0002 Å
• c: 14.746 ± 0.0002 Å
• α: 90°
• β: 106.978 ± 0.002°
• γ: 90°
• Cell volume: 2919.8 ± 0.08 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No