Crystallography Open Database

Information card for entry 1508378

Preview

Coordinates	1508378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H7 N5 O2 S
Calculated formula	C5 H7 N5 O2 S
SMILES	S(=O)(=O)(n1c(ncc1)CC)N=N#N
Title of publication	Crystal Structure of 2-Ethylimidazole-1-sulfonyl Azide: A New Azidation Reagent
Authors of publication	Laus, Gerhard; Adamer, Verena; Hummel, Michael; Kahlenberg, Volker; Wurst, Klaus; Nerdinger, Sven; Schottenberger, Herwig
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	1
Pages of publication	118 - 126
a	8.0815 ± 0.0007 Å
b	10.0732 ± 0.0009 Å
c	10.7291 ± 0.001 Å
α	90°
β	100.383 ± 0.007°
γ	90°
Cell volume	859.12 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0536
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508378.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508378.cif
68919	2012-11-25	cif/ Adding structures of 1508378 via cif-deposit CGI script.	1508378.cif