Crystallography Open Database

Information card for entry 7111639

Preview

Coordinates	7111639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 N O3 S
Calculated formula	C16 H21 N O3 S
SMILES	CS(C)(=C(C#N)c1ccccc1COC1CCCCO1)=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	16.2018 ± 0.0004 Å
b	8.234 ± 0.0002 Å
c	12.3791 ± 0.0003 Å
α	90°
β	108.596 ± 0.003°
γ	90°
Cell volume	1565.22 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0367
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7111639.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.	7111639.cif