Crystallography Open Database

Information card for entry 1547530

Preview

Coordinates	1547530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 Br N2 O
Calculated formula	C10 H7 Br N2 O
SMILES	Brc1cc2ncc(nc2cc1)C(=O)C
Title of publication	Electrocatalytic Minisci Acylation Reaction of N-Heteroarenes Mediated by NH4I.
Authors of publication	Wang, Qing-Qing; Xu, Kun; Jiang, Yang-Ye; Liu, Yong-Guo; Sun, Bao-Guo; Zeng, Cheng-Chu
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	20
Pages of publication	5517 - 5520
a	7.1898 ± 0.0002 Å
b	19.2245 ± 0.0004 Å
c	7.5937 ± 0.0002 Å
α	90°
β	113.318 ± 0.003°
γ	90°
Cell volume	963.87 ± 0.05 Å³
Cell temperature	293.02 ± 0.1 K
Ambient diffraction temperature	293.02 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202828 (current)	2017-11-07	cif/ Updating files of 1547530 Original log message: Adding full bibliography for 1547530.cif.	1547530.cif
201664	2017-10-04	cif/ Adding structures of 1547530 via cif-deposit CGI script.	1547530.cif