Crystallography Open Database

Information card for entry 4035117

Preview

Coordinates	4035117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H42 F6 N4 O0
Calculated formula	C52 H42 F6 N4
SMILES	n1c2c(c(nc1c1ccc(cc1)C(F)(F)F)C(=C(c1nc(nc3c1cccc3)c1ccc(cc1)C(F)(F)F)\c1ccc(cc1)C(C)(C)C)\c1ccc(cc1)C(C)(C)C)cccc2
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	12.3901 ± 0.0015 Å
b	12.9753 ± 0.0015 Å
c	15.7398 ± 0.0015 Å
α	81.13 ± 0.003°
β	81.169 ± 0.003°
γ	66.314 ± 0.004°
Cell volume	2277.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1667
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.2694
Weighted residual factors for all reflections included in the refinement	0.3493
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
226603 (current)	2019-11-11	cif/ Adding structures of 4035117 via cif-deposit CGI script.	4035117.cif