Crystallography Open Database

Information card for entry 7112226

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Structure parameters

Formula	C15 H12 N2 O3
Calculated formula	C15 H12 N2 O3
SMILES	N(=Nc1ccccc1)(=O)c1c(/C=C/C(=O)O)cccc1
Title of publication	Ruthenium-catalyzed alkenylation of azoxybenzenes with alkenes through ortho-selective C-H activation
Authors of publication	Hongji Li; Xiaoyu Xie; Lei Wang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4218
a	5.1332 ± 0.0014 Å
b	35.283 ± 0.01 Å
c	7.131 ± 0.002 Å
α	90°
β	101.075 ± 0.005°
γ	90°
Cell volume	1267.5 ± 0.6 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0847
Weighted residual factors for significantly intense reflections	0.2451
Weighted residual factors for all reflections included in the refinement	0.2559
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112226.cif
180236	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 7/11/22.	7112226.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112226.cif
108408	2014-04-01	cif/ Adding structures of 7112226 via cif-deposit CGI script.	7112226.cif