Crystallography Open Database

Information card for entry 1517906

Preview

Coordinates	1517906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 N2 O Se
Calculated formula	C23 H18 N2 O Se
SMILES	[Se](c1c(C(=O)Nc2cccc3cccnc23)c(ccc1)C)c1ccccc1
Title of publication	Chelate-assisted direct selenation of aryl C-h bonds with diselenides catalyzed by palladium.
Authors of publication	Iwasaki, Masayuki; Tsuchiya, Yuta; Nakajima, Kiyohiko; Nishihara, Yasushi
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	4920 - 4923
a	8.049 ± 0.002 Å
b	14.884 ± 0.005 Å
c	16.221 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1943.3 ± 1.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517906.cif
124592	2014-10-06	cif/ Adding structures of 1517906 via cif-deposit CGI script.	1517906.cif