Crystallography Open Database

Information card for entry 2238859

Preview

Coordinates	2238859.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 2-[1-(3-methylbutyl)-4-phenyl-1<i>H</i>-1,2,3-triazol-5-yl]-2-oxoacetate
Formula	C17 H21 N3 O3
Calculated formula	C17 H21 N3 O3
SMILES	CCOC(=O)C(=O)c1n(CCC(C)C)nnc1c1ccccc1
Title of publication	Ethyl 2-[1-(3-methylbutyl)-4-phenyl-1<i>H</i>-1,2,3-triazol-5-yl]-2-oxoacetate
Authors of publication	Ahmed, Muhammad Naeem; Yasin, Khawaja Ansar; Tahir, M. Nawaz; Hafeez, Muhammad; Aziz, Shahid
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1768
a	8.171 ± 0.0008 Å
b	10.0684 ± 0.0009 Å
c	10.6066 ± 0.001 Å
α	98.331 ± 0.003°
β	94.22 ± 0.003°
γ	95.367 ± 0.003°
Cell volume	856.23 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238859.cif
92149	2014-01-12	cif/ Adding structures of 2238859 via cif-deposit CGI script.	2238859.cif