Crystallography Open Database

Information card for entry 2311254

Preview

Coordinates	2311254.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(2,4-Dimethylphenyl)-2-(4-trimethylsilyl-1<i>H</i>-1,2,3-triazol-1-yl)ethanone
Formula	C15 H21 N3 O Si
Calculated formula	C15 H21 N3 O Si
SMILES	[Si](c1nnn(CC(=O)c2c(cc(cc2)C)C)c1)(C)(C)C
Title of publication	Crystal structure of 1-(2,4-di-methyl-phen-yl)-2-(4-tri-methyl-silyl-1H-1,2,3-triazol-1-yl)ethanone.
Authors of publication	Venkatesh, G. B.; Nagarajaiah, H.; Prasad, N. L.; HariPrasad, S.; Begum, Noor Shahina
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2014
Journal volume	70
Journal issue	Pt 12
Pages of publication	o1253
a	5.961 ± 0.003 Å
b	13.374 ± 0.007 Å
c	20.349 ± 0.011 Å
α	79.034 ± 0.01°
β	84.831 ± 0.01°
γ	85.123 ± 0.01°
Cell volume	1582.3 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2181
Residual factor for significantly intense reflections	0.0918
Weighted residual factors for significantly intense reflections	0.186
Weighted residual factors for all reflections included in the refinement	0.268
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
245727 (current)	2019-12-25	cif/ Adding structures of 2311254 via cif-deposit CGI script.	2311254.cif