Crystallography Open Database

Information card for entry 7244942

Preview

Coordinates	7244942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N2 O2 Se
Calculated formula	C12 H12 N2 O2 Se
SMILES	[Se](c1ccccc1)C1C(=O)N(C(=O)N(C=1)C)C
Title of publication	Silver-catalyzed three-component reaction of uracils, arylboronic acids, and selenium: synthesis of 5-arylselanyluracils
Authors of publication	Murata, Yuki; Tsuchida, Saori; Nezaki, Rena; Kitamura, Yuki; Matsumura, Mio; Yasuike, Shuji
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	23
Pages of publication	14502 - 14508
a	12.3026 ± 0.0001 Å
b	10.1928 ± 0.0001 Å
c	56.9658 ± 0.0004 Å
α	90°
β	94.734 ± 0.001°
γ	90°
Cell volume	7119.02 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0446
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.237
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275425 (current)	2022-05-14	cif/ Adding structures of 7244942 via cif-deposit CGI script.	7244942.cif