Crystallography Open Database

Information card for entry 1568542

Preview

Coordinates	1568542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H9 Br N2 O2
Calculated formula	C8 H9 Br N2 O2
SMILES	Brc1cn(nc1)/C=C/CC(=O)OC
Title of publication	Combining photoredox catalysis and hydrogen atom transfer for dearomative functionalization of electron rich heteroarenes.
Authors of publication	Ji, Peng; Meng, Xiang; Chen, Jing; Gao, Feng; Xu, Hang; Wang, Wei
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	12
Pages of publication	3332 - 3337
a	13.263 ± 0.0013 Å
b	24.954 ± 0.002 Å
c	5.6399 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1866.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0213
Residual factor for significantly intense reflections	0.0185
Weighted residual factors for significantly intense reflections	0.0462
Weighted residual factors for all reflections included in the refinement	0.0473
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
282301 (current)	2023-04-04	cif/ Updating files of 1568542 Original log message: Adding full bibliography for 1568542.cif.	1568542.cif
281184	2023-03-01	cif/ Adding structures of 1568542 via cif-deposit CGI script.	1568542.cif