Crystallography Open Database

Information card for entry 7118063

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Structure parameters

Formula	C18 H20 N2 O
Calculated formula	C18 H20 N2 O
SMILES	O1CCN(C(=N\c2ccccc2)\Cc2ccccc2)CC1
Title of publication	Palladium-catalyzed three-component reaction of N-tosyl hydrazones, isonitriles and amines leading to amidines
Authors of publication	Qiang Dai; Yan Jiang; Jin-Tao Yu; Jiang Cheng
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	16645
a	8.471 ± 0.003 Å
b	18.936 ± 0.008 Å
c	9.695 ± 0.004 Å
α	90°
β	99.546 ± 0.009°
γ	90°
Cell volume	1533.6 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	7118063.cif
170361	2015-11-17	cif/ Adding structures of 7118063 via cif-deposit CGI script.	7118063.cif