Crystallography Open Database

Information card for entry 1545922

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Structure parameters

Formula	C37 H39 N O5
Calculated formula	C37 H39 N O5
SMILES	O=n1cc(OC(c2ccccc2)c2ccccc2)c(OC(c2ccccc2)c2ccccc2)cc1[C@@H](O)C(C)C.C(C)O
Title of publication	Discovery of Novel Pyridone-Conjugated Monosulfactams as Potent and Broad-Spectrum Antibiotics for Multidrug-Resistant Gram-Negative Infections.
Authors of publication	Tan, Liang; Tao, Yunliang; Wang, Ting; Zou, Feng; Zhang, Shuhua; Kou, Qunhuan; Niu, Ao; Chen, Qian; Chu, Wenjing; Chen, Xiaoyan; Wang, Haidong; Yang, Yushe
Journal of publication	Journal of medicinal chemistry
Year of publication	2017
Journal volume	60
Journal issue	7
Pages of publication	2669 - 2684
a	9.0661 ± 0.0008 Å
b	10.4931 ± 0.0009 Å
c	34.221 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3255.5 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.099
Residual factor for significantly intense reflections	0.0937
Weighted residual factors for significantly intense reflections	0.2667
Weighted residual factors for all reflections included in the refinement	0.2754
Goodness-of-fit parameter for all reflections included in the refinement	1.199
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545922.cif
196011	2017-05-04	cif/ Adding structures of 1545922 via cif-deposit CGI script.	1545922.cif