Crystallography Open Database

Information card for entry 1544205

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Structure parameters

Formula	C17 H13 N3 O2
Calculated formula	C17 H13 N3 O2
SMILES	N(=O)(=O)c1ccc(Nc2ccccc2c2ncccc2)cc1
Title of publication	Au(iii)-aryl intermediates in oxidant-free C–N and C–O cross-coupling catalysis
Authors of publication	Serra, Jordi; Parella, Teodor; Ribas, Xavi
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	946
a	13.283 ± 0.002 Å
b	13.585 ± 0.002 Å
c	7.6811 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1386.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544205.cif
191524	2017-02-04	cif/ Updating files of 1544205, 1544206, 1544207 Original log message: Adding full bibliography for 1544205--1544207.cif.	1544205.cif
186771	2016-09-25	cif/ Adding structures of 1544205, 1544206, 1544207 via cif-deposit CGI script.	1544205.cif