Crystallography Open Database

Information card for entry 7240482

Preview

Coordinates	7240482.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sulfathiazole amantadine salt
Chemical name	4-Amino-N-(1,3-thiazol-2(3H)-ylidene)benzenesulfonamide 1-Adamantylammonium salt
Formula	C19 H26 N4 O2 S2
Calculated formula	C19 H26 N4 O2 S2
SMILES	s1c(ncc1)N=S([O-])(=O)c1ccc(N)cc1.[NH3+]C12CC3CC(C1)CC(C2)C3
Title of publication	A crystalline solid adduct of sulfathiazole-amantadine: The first dual-drug molecular salt containing both antiviral and antibacterial ingredients
Authors of publication	Wang, Ling-Yang; Yu, Yueming; Yu, Ming-Chao; Li, Yan-Tuan; Wu, Zhi-Yong; Yan, Cui-Wei
Journal of publication	CrystEngComm
Year of publication	2020
a	8.8101 ± 0.0004 Å
b	17.1707 ± 0.0008 Å
c	13.2499 ± 0.0007 Å
α	90°
β	101.1 ± 0.002°
γ	90°
Cell volume	1966.89 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
251877 (current)	2020-05-07	cif/ Adding structures of 7240482 via cif-deposit CGI script.	7240482.cif