Crystallography Open Database

Information card for entry 7240755

Preview

Coordinates	7240755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N2 O2
Calculated formula	C18 H20 N2 O2
SMILES	N1(C(=O)[C@@]2(CC(C(=O)C[C@@H]2C1)(C)C)C)c1ccc(cc1)C#N.N1(C(=O)[C@]2(CC(C(=O)C[C@H]2C1)(C)C)C)c1ccc(cc1)C#N
Title of publication	Radical cyclization of 1,6-dienes with azobis(alkylcarbonitriles) on water under additive-free conditions
Authors of publication	Liu, Yi; Meng, Ya-Nan; Huang, Xun-Jie; Qin, Fu-Hua; Wu, Dapeng; Shao, Qianjun; Guo, Zhiyong; Li, Qiang; Wei, Wen-Ting
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	14
Pages of publication	4593 - 4596
a	11.8025 ± 0.0004 Å
b	6.6554 ± 0.0002 Å
c	19.9584 ± 0.0008 Å
α	90°
β	90.687 ± 0.002°
γ	90°
Cell volume	1567.63 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0698
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
257609 (current)	2020-10-06	cif/ Updating files of 7240755 Original log message: Adding full bibliography for 7240755.cif.	7240755.cif
255024	2020-08-06	cif/ Updating files of 7240755 Original log message: Adding full bibliography for 7240755.cif.	7240755.cif
253264	2020-06-19	cif/ Adding structures of 7240755 via cif-deposit CGI script.	7240755.cif