Crystallography Open Database

Information card for entry 1551181

Preview

Coordinates	1551181.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
215616 (current)	2019-05-31	cif/ Adding structures of 1551180, 1551181 via cif-deposit CGI script.	1551181.cif