Crystallography Open Database

Information card for entry 7153778

Preview

Coordinates	7153778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Br N2
Calculated formula	C13 H8 Br N2
SMILES	Brc1cc2c(c3ccncc3)c[nH]c2cc1
Title of publication	Metal-free (Boc)2O-mediated C4-selective direct indolation of pyridines using TEMPO.
Authors of publication	Qin, Wen-Bing; Zhu, Jia-Yi; Kong, Yu-Bo; Bao, Yun-Hong; Chen, Zheng-Wang; Liu, Liang-Xian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	24
Pages of publication	4252 - 4259
a	4.8956 ± 0.0002 Å
b	18.524 ± 0.0006 Å
c	12.7557 ± 0.0004 Å
α	90°
β	100.433 ± 0.002°
γ	90°
Cell volume	1137.64 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.12
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
180323 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/37.	7153778.cif
116293	2014-06-07	cif/ Updating files of 7153778 Original log message: Adding full bibliography for 7153778.cif.	7153778.cif
111476	2014-04-23	cif/ Adding structures of 7153778 via cif-deposit CGI script.	7153778.cif