Crystallography Open Database

Information card for entry 4514917

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Coordinates	4514917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N2 O2 Se
Calculated formula	C15 H16 N2 O2 Se
SMILES	[Se]=C1N/C(=C\c2ccc(cc2)OCC)C(=O)N1C1CC1
Title of publication	Copper-Promoted C-Se Cross-Coupling of 2-Selenohydantoins with Arylboronic Acids in an Open Flask.
Authors of publication	Vyhivskyi, Oleksandr; Dlin, Egor A.; Finko, Alexander V.; Stepanova, Saiyyna P.; Ivanenkov, Yan A.; Skvortsov, Dmitry A.; Mironov, Andrei V.; Zyk, Nikolay V.; Majouga, Alexander G.; Beloglazkina, Elena K.
Journal of publication	ACS combinatorial science
Year of publication	2019
Journal volume	21
Journal issue	6
Pages of publication	456 - 464
a	5.7091 ± 0.0002 Å
b	11.1223 ± 0.0004 Å
c	12.4991 ± 0.0005 Å
α	105.121 ± 0.003°
β	101.686 ± 0.003°
γ	98.661 ± 0.003°
Cell volume	732.73 ± 0.05 Å³
Cell temperature	295 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.051
Goodness-of-fit parameter for significantly intense reflections	1.13
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220078 (current)	2019-10-28	cif/ Adding structures of 4514917 via cif-deposit CGI script.	4514917.cif