Crystallography Open Database

Information card for entry 2311246

Preview

Coordinates	2311246.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,4,6-Triamino-<i>N</i>-phenylthieno[2,3-<i>b</i>]pyridine-2-carboxamide
Formula	C14 H13 N5 O S
Calculated formula	C14 H13 N5 O S
SMILES	s1c2nc(N)cc(N)c2c(N)c1C(=O)Nc1ccccc1
Title of publication	3,4,6-Tri-amino-N-phenyl-thieno[2,3-b]pyridine-2-carboxamide.
Authors of publication	Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; 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	o805
a	5.2732 ± 0.0007 Å
b	21.028 ± 0.003 Å
c	11.9777 ± 0.0016 Å
α	90°
β	93.969 ± 0.002°
γ	90°
Cell volume	1325 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0447
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
245719 (current)	2019-12-25	cif/ Adding structures of 2311246 via cif-deposit CGI script.	2311246.cif