Crystallography Open Database

Information card for entry 1551180

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551180.cif
215616	2019-05-31	cif/ Adding structures of 1551180, 1551181 via cif-deposit CGI script.	1551180.cif