Crystallography Open Database

Information card for entry 7154682

Preview

Coordinates	7154682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H5 N5 S
Calculated formula	C5 H5 N5 S
SMILES	S(c1nccc2n1nnn2)C
Title of publication	Steering the azido-tetrazole equilibrium of 4-azidopyrimidines via substituent variation - implications for drug design and azide-alkyne cycloadditions.
Authors of publication	Thomann, A.; Zapp, J.; Hutter, M.; Empting, M.; Hartmann, R. W.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	43
Pages of publication	10620 - 10630
a	7.5806 ± 0.0003 Å
b	14.495 ± 0.0005 Å
c	6.3109 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	693.45 ± 0.04 Å³
Cell temperature	132 ± 2 K
Ambient diffraction temperature	132 ± 2 K
Number of distinct elements	4
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	0.0292
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.0641
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
171343 (current)	2015-12-09	cif/ Updating files of 7154682, 7154683, 7154684 Original log message: Adding full bibliography for 7154682--7154684.cif.	7154682.cif
153760	2015-08-28	cif/ Adding structures of 7154682, 7154683, 7154684 via cif-deposit CGI script.	7154682.cif