Crystallography Open Database

Information card for entry 7157504

Preview

Coordinates	7157504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Cl N2 O
Calculated formula	C16 H13 Cl N2 O
SMILES	c1cccc2c1nc(c1ccccc1)n(c2=O)CCCl
Title of publication	Base-promoted Lewis acid catalyzed synthesis of quinazoline derivatives.
Authors of publication	Hu, Fang-Peng; Cui, Xin-Feng; Lu, Guo-Qiang; Huang, Guo-Sheng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	23
Pages of publication	4376 - 4380
a	8.947 ± 0.0018 Å
b	16.934 ± 0.003 Å
c	18.608 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2819.3 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1758
Weighted residual factors for all reflections included in the refinement	0.2017
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
257921 (current)	2020-10-06	cif/ Updating files of 7157504 Original log message: Adding full bibliography for 7157504.cif.	7157504.cif
253987	2020-07-06	cif/ Updating files of 7157504 Original log message: Adding full bibliography for 7157504.cif.	7157504.cif
252125	2020-05-17	cif/ Adding structures of 7157504 via cif-deposit CGI script.	7157504.cif