Crystallography Open Database

Information card for entry 4035119

Preview

Coordinates	4035119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H30 F6 N4 O2
Calculated formula	C46 H30 F6 N4 O2
SMILES	FC(F)(F)c1ccc(c2nc(/C(=C(c3ccc(OC)cc3)\c3nc(nc4c3cccc4)c3ccc(cc3)C(F)(F)F)c3ccc(OC)cc3)c3c(n2)cccc3)cc1
Title of publication	Facile Synthesis of π-Conjugated Quinazoline-Substituted Ethenes from 2-Ethynylanilines and Benzonitriles under Transition-Metal-Free Conditions.
Authors of publication	Wang, Xu; Li, Jiawei; Huang, Yubing; Zhu, Jiayi; Hu, Rongrong; Wu, Wanqing; Jiang, Huanfeng
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	17
Pages of publication	10453 - 10464
a	13.906 ± 0.0002 Å
b	16.6094 ± 0.0002 Å
c	16.5593 ± 0.0002 Å
α	90°
β	108.176 ± 0.002°
γ	90°
Cell volume	3633.86 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
226605 (current)	2019-11-11	cif/ Adding structures of 4035119 via cif-deposit CGI script.	4035119.cif