Crystallography Open Database

Information card for entry 7239933

Preview

Coordinates	7239933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N3 S
Calculated formula	C16 H15 N3 S
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	11.8744 ± 0.0003 Å
b	14.4778 ± 0.0004 Å
c	17.3921 ± 0.0004 Å
α	89.485 ± 0.002°
β	80.497 ± 0.002°
γ	72.612 ± 0.002°
Cell volume	2811.59 ± 0.13 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	0.0508
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7239933.cif
248116	2020-02-13	cif/ Adding structures of 7239928, 7239929, 7239930, 7239931, 7239932, 7239933, 7239934, 7239935, 7239936 via cif-deposit CGI script.	7239933.cif