Crystallography Open Database

Information card for entry 1507641

Preview

Coordinates	1507641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 Br N O
Calculated formula	C7 H6 Br N O
SMILES	c1cc(ccc1NC=O)Br
Title of publication	Mn-promoted Aerobic Oxidative C-C Bond Cleavage of Aldehydes with Dioxygen Activation: A Simple Synthetic Approach to Formamides.
Authors of publication	Zhang, Chun; Xu, Zejun; Shen, Tao; Wu, Guolin; Zhang, Liangren; Jiao, Ning
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	9
Pages of publication	2362 - 2365
a	10.8222 ± 0.0006 Å
b	9.7805 ± 0.0006 Å
c	13.6084 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1440.4 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
194547 (current)	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1507641.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507641.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507641.cif
57598	2012-05-18	cif/ Adding structures of 1507641 via cif-deposit CGI script.	1507641.cif