Crystallography Open Database

Information card for entry 1554977

Preview

Coordinates	1554977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 N3
Calculated formula	C22 H17 N3
SMILES	Nc1nc(nc(c1c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Utilization of nitriles as the nitrogen source: practical and economical construction of 4-aminopyrimidine and β-enaminonitrile skeletons
Authors of publication	Zhu, Yingzu; Li, Yinghua; Xiang, Shiqun; Fan, Weibin; Jin, Jiang; Huang, Deguang
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	17
Pages of publication	3071
a	8.8058 ± 0.0008 Å
b	10.1568 ± 0.0009 Å
c	10.8636 ± 0.001 Å
α	112.118 ± 0.009°
β	90.659 ± 0.008°
γ	106.96 ± 0.008°
Cell volume	852.87 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.178
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238248 (current)	2019-11-24	cif/ Adding structures of 1554974, 1554975, 1554976, 1554977 via cif-deposit CGI script.	1554977.cif