Crystallography Open Database

Information card for entry 7247130

Preview

Coordinates	7247130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H36 N3 O6 P S2
Calculated formula	C21 H36 N3 O6 P S2
SMILES	S1C(CC(=O)N[C@H](P(=O)(OCC)OCC)[C@@H]2N(CCCC2)C(=O)OC(C)(C)C)=C(NC1=S)C.S1C(CC(=O)N[C@@H](P(=O)(OCC)OCC)[C@H]2N(CCCC2)C(=O)OC(C)(C)C)=C(NC1=S)C
Title of publication	α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2
Authors of publication	Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate
Journal of publication	RSC Medicinal Chemistry
Year of publication	2023
a	11.8864 ± 0.0006 Å
b	17.0353 ± 0.0006 Å
c	13.0083 ± 0.0005 Å
α	90°
β	93.201 ± 0.004°
γ	90°
Cell volume	2629.92 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
285432 (current)	2023-08-03	cif/ Adding structures of 7247130, 7247131, 7247132, 7247133, 7247134, 7247135, 7247136, 7247137, 7247138, 7247139, 7247140, 7247141, 7247142 via cif-deposit CGI script.	7247130.cif