Crystallography Open Database

Information card for entry 7239928

Preview

Coordinates	7239928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N2 O2
Calculated formula	C18 H18 N2 O2
SMILES	O(c1cccc(C(=C(N)\Cc2cccc(OC)c2)\C#N)c1)C
Title of publication	Temperature controlled condensation of nitriles: efficient and convenient synthesis of β-enaminonitriles, 4-aminopyrimidines and 4-amidinopyrimidines in one system
Authors of publication	Li, Yinghua; Zhu, Yingzu; Xiang, Shiqun; Fan, Weibin; Jin, Jiang; Huang, Deguang
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	11
Pages of publication	6576 - 6583
a	7.5587 ± 0.0004 Å
b	8.8898 ± 0.0007 Å
c	12.5059 ± 0.0007 Å
α	74.341 ± 0.006°
β	74.736 ± 0.005°
γ	67.915 ± 0.006°
Cell volume	737.35 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
258133 (current)	2020-10-06	cif/ Updating files of 7239928, 7239929, 7239930, 7239931, 7239932, 7239933, 7239934, 7239935, 7239936 Original log message: Adding full bibliography for 7239928--7239936.cif.	7239928.cif
248116	2020-02-13	cif/ Adding structures of 7239928, 7239929, 7239930, 7239931, 7239932, 7239933, 7239934, 7239935, 7239936 via cif-deposit CGI script.	7239928.cif