Information card for entry 1551180

Structure parameters

• Chemical name: Pseudopaline
• Formula: C32 H30 N4 O8 S
• Calculated formula: C32 H30 N4 O8 S
• SMILES: S(=O)(=O)(N([C@H]1CCC=C1)[C@H](C(=O)OCc1ccccc1)Cc1ncn(c1)C(=O)OCc1ccccc1)c1ccccc1N(=O)=O
• 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: 7.7277 ± 0.0002 Å
• b: 11.2221 ± 0.0003 Å
• c: 35.0781 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3042.01 ± 0.13 ų
• Cell temperature: 179.99 ± 0.11 K
• Ambient diffraction temperature: 179.99 ± 0.11 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: 0.0391
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No