Crystallography Open Database

Information card for entry 4037865

Preview

Coordinates	4037865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 N2 O Se
Calculated formula	C10 H14 N2 O Se
SMILES	[Se]=C1N(C(=O)/C(=C/C(C)C)N1)C1CC1
Title of publication	Ullmann-type C-Se cross-coupling in the hydantoin family: Synthesis, mechanistic studies, and tests of biological activity.
Authors of publication	Vyhivskyi, Oleksandr; Laikov, Dimitri N.; Finko, Alexander V.; Skvortsov, Dmitry A.; Zhirkina, Irina V.; Tafeenko, Victor Aleksandrovich; Zyk, Nikolay Vasil'evich; Majouga, Alexander G.; Beloglazkina, Elena K.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	5.731 ± 0.0003 Å
b	9.8325 ± 0.0006 Å
c	21.1541 ± 0.0011 Å
α	90°
β	97.167 ± 0.004°
γ	90°
Cell volume	1182.72 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295 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	0.0825
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1859
Weighted residual factors for all reflections included in the refinement	0.217
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
247319 (current)	2020-01-29	cif/ Adding structures of 4037865 via cif-deposit CGI script.	4037865.cif