Crystallography Open Database

Information card for entry 7242342

Preview

Coordinates	7242342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 F3 N5 O5 S
Calculated formula	C18 H20 F3 N5 O5 S
SMILES	S(=O)(=O)([O-])CNC(=O)Nc1ccc(C(F)(F)F)cc1.c1(C(=O)NN=C(C)C)cc[nH+]cc1
Title of publication	Supramolecular self-associating amphiphiles (SSAs) as enhancers of antimicrobial agents towards Escherichia coli (E. coli)
Authors of publication	Boles, Jessica E.; Ellaby, Rebecca J.; Shepherd, Helena J.; Hiscock, Jennifer R.
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	16
Pages of publication	9550 - 9556
a	8.3209 ± 0.0005 Å
b	46.084 ± 0.005 Å
c	5.1719 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1983.2 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1158
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.1516
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262458 (current)	2021-03-04	cif/ Adding structures of 7242342 via cif-deposit CGI script.	7242342.cif