Crystallography Open Database

Information card for entry 7230581

Preview

Coordinates	7230581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H0 Br N O
Calculated formula	C15 H12 Br N O
Title of publication	Iron(iii)-catalyzed selective N‒O bond cleavage to prepare tetrasubstituted pyridines and 3,5-disubstituted isoxazolines from N-vinyl-α,β-unsaturated ketonitrones
Authors of publication	Chen, Chun-Hua; Wu, Qing-Yan; Wei, Cui; Liang, Cui; Su, Gui-Fa; Mo, Dong-Liang
Journal of publication	Green Chemistry
Year of publication	2018
Journal volume	20
Journal issue	12
Pages of publication	2722
a	29.72 ± 0.04 Å
b	5.675 ± 0.007 Å
c	7.425 ± 0.009 Å
α	90°
β	95.29 ± 0.02°
γ	90°
Cell volume	1247 ± 3 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1964
Weighted residual factors for all reflections included in the refinement	0.2171
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
230125 (current)	2019-11-17	cif/ Updating files of 7230581, 7230582 Original log message: Adding full bibliography for 7230581--7230582.cif.	7230581.cif
207679	2018-05-08	cif/ Adding structures of 7230581, 7230582 via cif-deposit CGI script.	7230581.cif