Crystallography Open Database

Information card for entry 7160188

Preview

Coordinates	7160188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10.67 H9.33 N0.67 O0.67 Se0.33
Calculated formula	C10.6667 H9.33333 N0.666667 O0.666667 Se0.333333
Title of publication	Highly selective synthesis of selenium-containing (<i>E</i>)-<i>N</i>-propenolquinazolinones <i>via</i> FeCl<sub>3</sub>-mediated cascade reaction of propargyl quinazoline-4-yl ethers with diselenides.
Authors of publication	Zhang, Xinqin; Yang, Qin; Zeng, Xiaofeng; Fu, Yang; Ding, Qiuping; Peng, Yiyuan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	47
Pages of publication	9231 - 9241
a	12.5627 ± 0.0011 Å
b	14.7048 ± 0.0007 Å
c	14.8441 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2742.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0942
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation probe	x-ray
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
296690 (current)	2024-12-06	cif/ Updating files of 7160188 Original log message: Adding full bibliography for 7160188.cif.	7160188.cif
295514	2024-10-17	cif/ Adding structures of 7160188 via cif-deposit CGI script.	7160188.cif