Crystallography Open Database

Information card for entry 1559954

Preview

Coordinates	1559954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 F2 N O4 S2
Calculated formula	C10 H13 F2 N O4 S2
Title of publication	2-Mercaptomethyl-thiazolidines use conserved aromatic‒S interactions to achieve broad-range inhibition of metallo-β-lactamases
Authors of publication	Rossi, Maria-Agustina; Martinez, Veronica; Hinchliffe, Philip; Mojica, Maria F.; Castillo, Valerie; Moreno, Diego M.; Smith, Ryan; Spellberg, Brad; Drusano, George L.; Banchio, Claudia; Bonomo, Robert A.; Spencer, James; Vila, Alejandro J.; Mahler, Graciela
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	8
Pages of publication	2898 - 2908
a	6.9704 ± 0.0003 Å
b	8.0097 ± 0.0003 Å
c	11.9695 ± 0.0005 Å
α	90°
β	100.105 ± 0.002°
γ	90°
Cell volume	657.9 ± 0.05 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0362
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
263691 (current)	2021-04-05	cif/ Updating files of 1559954 Original log message: Adding full bibliography for 1559954.cif.	1559954.cif
260546	2021-01-06	cif/ Adding structures of 1559954 via cif-deposit CGI script.	1559954.cif