Crystallography Open Database

Information card for entry 7155860

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Structure parameters

Formula	C20 H16 N2 O
Calculated formula	C20 H16 N2 O
SMILES	O=C(c1ccccc1)/C(=N\c1ccccc1)Nc1ccccc1
Title of publication	Copper-Catalyzed Oxidative Cross-coupling of α-Aminocarbonyl Compounds with Primary Amines toward 2-Oxo-acetamidines
Authors of publication	Chen, Chuang; zhu, menghua; jiang, Lihui; Zeng, Zebing; yi, niannian; Xiang, Jiannan
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	22.372 ± 0.002 Å
b	8.6007 ± 0.0009 Å
c	20.507 ± 0.003 Å
α	90°
β	121.939 ± 0.004°
γ	90°
Cell volume	3348.5 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0515
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155860.cif
200118	2017-09-02	cif/ Adding structures of 7155860 via cif-deposit CGI script.	7155860.cif