Crystallography Open Database

Information card for entry 2311244

Preview

Coordinates	2311244.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 2-[({[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]carbamoyl}methyl)sulfanyl]acetate monohydrate
Formula	C13 H18 N4 O4 S2
Calculated formula	C13 H18 N4 O4 S2
SMILES	S(c1nc(NC(=O)CSCC(=O)OCC)cc(N)c1C#N)C.O
Title of publication	Ethyl 2-[({[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]carbamo-yl}meth-yl)sulfan-yl]acetate monohydrate.
Authors of publication	Akkurt, Mehmet; Mague, Joel T.; Mohamed, Shaaban K.; Hussein, Bahgat R. M.; Albayati, Mustafa R.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2014
Journal volume	70
Journal issue	Pt 7
Pages of publication	o745 - 6
a	9.0806 ± 0.0012 Å
b	9.2444 ± 0.0012 Å
c	10.7856 ± 0.0014 Å
α	101.843 ± 0.002°
β	100.175 ± 0.0019°
γ	105.948 ± 0.0019°
Cell volume	825.48 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
245717 (current)	2019-12-25	cif/ Adding structures of 2311244 via cif-deposit CGI script.	2311244.cif