Crystallography Open Database

Information card for entry 7156924

Preview

Coordinates	7156924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 Br N O3
Calculated formula	C9 H8 Br N O3
Title of publication	The palladium(ii)-catalyzed regioselective ortho-C-H bromination/iodination of arylacetamides with in situ generated imidic acid as the directing group: mechanistic exploration.
Authors of publication	Jaiswal, Yogesh; Kumar, Yogesh; Kumar, Amit
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	28
Pages of publication	6809 - 6820
a	11.507 ± 0.004 Å
b	4.843 ± 0.0018 Å
c	17.18 ± 0.006 Å
α	90°
β	100.591 ± 0.009°
γ	90°
Cell volume	941.1 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.102
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
225031 (current)	2019-11-08	cif/ Updating files of 7156924, 7156925 Original log message: Adding full bibliography for 7156924--7156925.cif.	7156924.cif
216097	2019-06-19	cif/ Adding structures of 7156924, 7156925 via cif-deposit CGI script.	7156924.cif