Crystallography Open Database

Information card for entry 7157505

Preview

Coordinates	7157505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N2 O2
Calculated formula	C16 H14 N2 O2
SMILES	O=c1n(c(nc2c1cccc2)c1ccccc1)CCO
Title of publication	Synthesis of quinazoin-4-ones through an acid ion exchange resin mediated cascade reaction.
Authors of publication	Yang, Huiyong; Xu, Jun; Zhang, Yilan; He, Lei; Zhang, Pengfei; Li, Wanmei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	23
Pages of publication	4406 - 4414
a	4.9529 ± 0.0007 Å
b	11.1696 ± 0.0016 Å
c	13.2334 ± 0.0019 Å
α	112.623 ± 0.001°
β	99.49 ± 0.002°
γ	94.354 ± 0.002°
Cell volume	658.67 ± 0.16 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
257919 (current)	2020-10-06	cif/ Updating files of 7157505 Original log message: Adding full bibliography for 7157505.cif.	7157505.cif
253985	2020-07-06	cif/ Updating files of 7157505 Original log message: Adding full bibliography for 7157505.cif.	7157505.cif
252127	2020-05-18	cif/ Adding structures of 7157505 via cif-deposit CGI script.	7157505.cif