Crystallography Open Database

Information card for entry 7247133

Preview

Coordinates	7247133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H41 N2 O7 P S
Calculated formula	C24 H41 N2 O7 P S
SMILES	s1c(C(=O)N[C@H](P(=O)(OCC)OCC)[C@H]2N(CCCC2)C(=O)OC(C)(C)C)c2c(c1)CCCC2.O.s1c(C(=O)N[C@@H](P(=O)(OCC)OCC)[C@@H]2N(CCCC2)C(=O)OC(C)(C)C)c2c(c1)CCCC2.O
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	8.906 ± 0.0003 Å
b	12.7308 ± 0.0004 Å
c	13.1186 ± 0.0004 Å
α	73.251 ± 0.003°
β	76.379 ± 0.003°
γ	73.533 ± 0.003°
Cell volume	1346.58 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	7247133.cif