Crystallography Open Database

Information card for entry 2312105

Preview

Coordinates	2312105.cif
Structure factors	2312105.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	/ (2^2^<i>RS</i>,2^3^<i>SR</i>,2^5^<i>RS</i>,2^6^<i>SR</i>)-\ 2^3^,2^5^,5-trimethyl-2^1^-(2,2,2-\ trifluoroacetyl)-5-aza-2(2,6)-piperidina-1,3(2,5)-difuranacyclohexaphan-\ 2^4^-one
Formula	C20 H21 F3 N2 O4
Calculated formula	C20 H21 F3 N2 O4
Title of publication	Crystal structure and Hirshfeld surface analysis of (2<sup>2</sup> <i>RS</i>,2<sup>3</sup> <i>SR</i>,2<sup>5</sup> <i>RS</i>,2<sup>6</sup> <i>SR</i>)-2<sup>3</sup>,2<sup>5</sup>,5-trimethyl-2<sup>1</sup>-(2,2,2-tri-fluoro-acet-yl)-5-aza-2(2,6)-piperidina-1,3(2,5)-di-furana-cyclo-hexa-phan-2<sup>4</sup>-one.
Authors of publication	Yıldırım, Sema Öztürk; Akkurt, Mehmet; Ershova, Anastasia A.; Grigoriev, Mikhail S.; Rocha, Bruno G. M.; Bhattarai, Ajaya
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 4
Pages of publication	292 - 296
a	11.1351 ± 0.0001 Å
b	17.0545 ± 0.0002 Å
c	19.9131 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3781.57 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
283568 (current)	2023-05-06	cif/ hkl/ Adding structures of 2312105 via cif-deposit CGI script.	2312105.cif 2312105.hkl