Crystallography Open Database

Information card for entry 7154971

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Structure parameters

Formula	C16 H10 Br2 N2 O
Calculated formula	C16 H10 Br2 N2 O
SMILES	Brc1cc(Br)c2c(nccc2)c1NC(=O)c1ccccc1
Title of publication	Copper(ii)-catalyzed C5 and C7 halogenation of quinolines using sodium halides under mild conditions.
Authors of publication	Xu, Jun; Zhu, Xiaolei; Zhou, Guobin; Ying, Beibei; Ye, Pingping; Su, Lingying; Shen, Chao; Zhang, Pengfei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	11
Pages of publication	3016 - 3021
a	8.0468 ± 0.0007 Å
b	12.1197 ± 0.001 Å
c	7.5388 ± 0.0007 Å
α	90°
β	91.03°
γ	90°
Cell volume	735.1 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1538
Weighted residual factors for all reflections included in the refinement	0.1553
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7154971.cif
181792	2016-04-05	cif/ Updating files of 7154971 Original log message: Adding full bibliography for 7154971.cif.	7154971.cif
176377	2016-02-11	cif/ Adding structures of 7154971 via cif-deposit CGI script.	7154971.cif