Crystallography Open Database

Information card for entry 7112622

Preview

Coordinates	7112622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N3 O2
Calculated formula	C14 H11 N3 O2
SMILES	c12cc(ccc1c(c1ccc(cc1)C)n[nH]2)N(=O)=O
Title of publication	Synthesis of 1H-indazoles from N-tosylhydrazones and nitroaromatic compounds
Authors of publication	Zhenxing Liu; Long Wang; Haocheng Tan; Shiyi Zhou; Tianren Fu; Ying Xia; Yan Zhang; Jianbo Wang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5061
a	12.2236 ± 0.0012 Å
b	9.7043 ± 0.0005 Å
c	19.584 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2323.1 ± 0.3 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180240 (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 7/11/26.	7112622.cif
111494	2014-04-23	cif/ Adding structures of 7112622 via cif-deposit CGI script.	7112622.cif