Crystallography Open Database

Information card for entry 1572488

Preview

Coordinates	1572488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N2
Calculated formula	C21 H20 N2
SMILES	N1C(=CC(N2C=1C(=CC=C2)C)(C)C)c1ccc2c(c1)cccc2
Title of publication	CCC pincer Ru complex-catalyzed C-H vinylation/6π-E-cyclization of aldimines for constructing 4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidines.
Authors of publication	Cai, Heng; Tu, Yong-Qiang; Niu, Qiang; Xie, Wen-Ping; Wang, Bin; Lu, Ka; Li, Zi-Hao; Zhang, Fu-Min; Zhang, Xiao-Ming
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	39
Pages of publication	16216 - 16221
a	5.9659 ± 0.0002 Å
b	12.6239 ± 0.0005 Å
c	21.0785 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1587.48 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
296398 (current)	2024-12-06	cif/ Updating files of 1572486, 1572487, 1572488, 1572489, 1572490, 1572491 Original log message: Adding full bibliography for 1572486--1572491.cif.	1572488.cif
294379	2024-09-05	cif/ Adding structures of 1572486, 1572487, 1572488, 1572489, 1572490, 1572491 via cif-deposit CGI script.	1572488.cif