Crystallography Open Database

Information card for entry 7226750

Preview

Coordinates	7226750.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(6-bromopyridin-2-yl)-1,1-dimethylurea
Formula	C8 H10 Br N3 O
Calculated formula	C8 H10 Br N3 O
SMILES	Brc1nc(NC(=O)N(C)C)ccc1
Title of publication	Solvent- and halide-free synthesis of pyridine-2-yl substituted ureas through facile C‒H functionalization of pyridine N-oxides
Authors of publication	Rassadin, Valentin A.; Zimin, Dmitry P.; Raskil'dina, Gulnara Z.; Ivanov, Alexander Yu.; Boyarskiy, Vadim P.; Zlotskii, Semen S.; Kukushkin, Vadim Yu.
Journal of publication	Green Chem.
Year of publication	2016
Journal volume	18
Journal issue	24
Pages of publication	6630
a	4.18964 ± 0.00013 Å
b	21.1953 ± 0.0008 Å
c	10.4364 ± 0.0004 Å
α	90°
β	95.814 ± 0.003°
γ	90°
Cell volume	921.99 ± 0.06 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
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	0.0657
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
190219 (current)	2017-01-09	cif/ Updating files of 7226749, 7226750, 7226751 Original log message: Adding full bibliography for 7226749--7226751.cif.	7226750.cif
187222	2016-10-08	cif/ Adding structures of 7226749, 7226750, 7226751 via cif-deposit CGI script.	7226750.cif