Crystallography Open Database

Information card for entry 2312684

Preview

Coordinates	2312684.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-Methyl-3-(3-oxo-2,3-dihydro-1,2-benzoselenazol-2-yl)pyridin-1-ium toluenesulfonate trihydrate
Formula	C20 H24 N2 O7 S Se
Calculated formula	C20 H24 N2 O7 S Se
SMILES	c12c(cccc1)C(=O)N(c1c[n+](ccc1)C)[Se]2.O=S(=O)(c1ccc(cc1)C)[O-].O.O.O
Title of publication	High-resolution structural study on pyridin-3-yl ebselen and its N-methylated tosylate and iodide derivatives.
Authors of publication	Xu, Ruyi; Fellowes, Thomas; White, Jonathan M.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2023
Journal volume	79
Journal issue	Pt 2
Pages of publication	43 - 51
a	6.9412 ± 0.0003 Å
b	12.1279 ± 0.0004 Å
c	13.5994 ± 0.0003 Å
α	70.426 ± 0.003°
β	83.774 ± 0.003°
γ	83.585 ± 0.003°
Cell volume	1068.83 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
295690 (current)	2024-10-31	cif/ Adding structures of 2312682, 2312683, 2312684, 2312685 via cif-deposit CGI script.	2312684.cif