Crystallography Open Database

Information card for entry 1518616

Preview

Coordinates	1518616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N3
Calculated formula	C15 H13 N3
SMILES	n1(nncc1c1ccccc1)Cc1ccccc1
Title of publication	Correction to p-Toluenesulfonic Acid Mediated 1,3-Dipolar Cycloaddition of Nitroolefins with NaN3 for Synthesis of 4-Aryl-NH-1,2,3-triazoles.
Authors of publication	Quan, Xue-Jing; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	393
a	17.719 ± 0.004 Å
b	6.475 ± 0.0014 Å
c	22.501 ± 0.005 Å
α	90°
β	100.868 ± 0.003°
γ	90°
Cell volume	2535.2 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	1518616.cif
130398	2015-02-04	cif/ Adding structures of 1518616 via cif-deposit CGI script.	1518616.cif