Crystallography Open Database

Information card for entry 7246322

Preview

Coordinates	7246322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 N O2 S Se
Calculated formula	C27 H21 N O2 S Se
SMILES	[Se](c1c(n(S(=O)(=O)c2ccc(cc2)C)c2c1cccc2)c1ccccc1)c1ccccc1
Title of publication	Regioselective intramolecular cyclization of o-alkynyl arylamines with the in situ formation of ArXCl to construct poly-functionalized 3-selenylindoles
Authors of publication	Yu, Minhui; Jin, Tao; Wang, Xiaohua; Li, Haohu; Ji, Decai; Yao, Jinzhong; Zeng, Heyang; Shi, Senlei; Xu, Kaimeng; Zhang, Lianpeng
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	9
Pages of publication	6210 - 6216
a	5.942 ± 0.0004 Å
b	18.6317 ± 0.0017 Å
c	20.5632 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2276.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0935
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	0.904
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297289 (current)	2025-01-11	cif/7: Updating Z values and formulae	7246322.cif
281095	2023-02-22	cif/ Adding structures of 7246322 via cif-deposit CGI script.	7246322.cif