Crystallography Open Database

Information card for entry 7063887

Preview

Coordinates	7063887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 Br N2 O
Calculated formula	C8 H7 Br N2 O
Title of publication	Metal-free selective alcohol oxidation via quinazolinone: mechanistic insights and sustainable applications
Authors of publication	Wan, Boheng; Cui, Kairan; Xu, Jie; Xing, Shaohua; Zhu, Zimo; Lai, Yang; Wu, Sheng; Guo, Jiaxuan; Chen, Yadong; Lu, Tao; Feng, Jie; Zhu, Yong
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	18
Pages of publication	7314 - 7318
a	6.7083 ± 0.0004 Å
b	4.0046 ± 0.0003 Å
c	29.4801 ± 0.0018 Å
α	90°
β	92.687 ± 0.003°
γ	90°
Cell volume	791.08 ± 0.09 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 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	0.0399
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300377 (current)	2025-07-06	cif/ Adding structures of 7063887 via cif-deposit CGI script.	7063887.cif