Crystallography Open Database

Information card for entry 4514916

Preview

Coordinates	4514916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 N2 O3 Se
Calculated formula	C26 H24 N2 O3 Se
SMILES	[Se](C1=N/C(=C\c2ccc(cc2)OCC)C(=O)N1c1ccccc1OC)c1ccc(cc1)C
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	7.6852 ± 0.0002 Å
b	10.0944 ± 0.0002 Å
c	15.8894 ± 0.0003 Å
α	102.737 ± 0.002°
β	102.286 ± 0.002°
γ	100.664 ± 0.004°
Cell volume	1139.46 ± 0.05 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.041
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0588
Goodness-of-fit parameter for significantly intense reflections	1.11
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
220077 (current)	2019-10-28	cif/ Adding structures of 4514916 via cif-deposit CGI script.	4514916.cif