Crystallography Open Database

Information card for entry 7111638

Preview

Coordinates	7111638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 N2 O S
Calculated formula	C9 H10 N2 O S
SMILES	CS(C)(=C(C#N)c1ccccn1)=O
Title of publication	Elusive ethynyl azides: trapping by 1,3-dipolar cycloaddition and decomposition to cyanocarbenes
Authors of publication	Banert, Klaus; Hagedorn, Manfred; Wutke, Jens; Ecorchard, Petra; Schaarschmidt, Dieter; Lang, Heinrich
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	23
Pages of publication	4058
a	6.9633 ± 0.0002 Å
b	5.1097 ± 0.0001 Å
c	13.5723 ± 0.0004 Å
α	90°
β	104.691 ± 0.003°
γ	90°
Cell volume	467.12 ± 0.02 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
180230 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16.	7111638.cif
96715	2014-01-29	cif/ Adding structures of 7111636, 7111637, 7111638, 7111639, 7111640, 7111641, 7111642, 7111643, 7111644, 7111645, 7111646, 7111647, 7111648, 7111649, 7111650 via cif-deposit CGI script.	7111638.cif