Crystallography Open Database

Information card for entry 2311338

Preview

Coordinates	2311338.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[(1<i>R</i>,2<i>S</i>,3<i>R</i>,4<i>S</i>,6<i>S</i>)-2,6-Bis(furan-2-yl)-4-hydroxy-4-(thiophen-2-yl)cyclohexane-1,3-diyl]bis(thiophen-2-ylmethanone)
Formula	C28 H22 O5 S3
Calculated formula	C28 H22 O5 S3
Title of publication	Crystal structure of racemic [(1R,2S,3R,4S,6S)-2,6-bis-(furan-2-yl)-4-hy-droxy-4-(thio-phen-2-yl)cyclo-hexane-1,3-di-yl]bis-(thio-phen-2-yl-methanone).
Authors of publication	Çelik, Ísmail; Ersanlı, Cem Cüneyt; Akkurt, Mehmet; Gezegen, Hayrettin; Köseoğlu, Rahmi
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2016
Journal volume	72
Journal issue	Pt 7
Pages of publication	976 - 979
a	14.0915 ± 0.0011 Å
b	15.8984 ± 0.0012 Å
c	11.2964 ± 0.0007 Å
α	90°
β	95.421 ± 0.002°
γ	90°
Cell volume	2519.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.1142
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1746
Weighted residual factors for all reflections included in the refinement	0.204
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
245806 (current)	2019-12-25	cif/ Adding structures of 2311338 via cif-deposit CGI script.	2311338.cif