Crystallography Open Database

Information card for entry 2238613

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Structure parameters

Chemical name	9-[(<i>E</i>)-2-(4-Chlorophenyl)ethenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-xanthene-1,8-dione
Formula	C25 H27 Cl O3
Calculated formula	C25 H27 Cl O3
SMILES	Clc1ccc(/C=C/C2C3=C(OC4=C2C(=O)CC(C4)(C)C)CC(CC3=O)(C)C)cc1
Title of publication	9-[(<i>E</i>)-2-(4-Chlorophenyl)ethenyl]-3,3,6,6-tetramethyl-2,3,4,5,6,7,8,9-octahydro-1<i>H</i>-xanthene-1,8-dione
Authors of publication	Yu, Byung-Yong; Lee, Jae Kyun; Cho, Yong Seo; Min, Sun-Joon; Woo, Jae Chun
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1542
a	5.9686 ± 0.0004 Å
b	18.7567 ± 0.0013 Å
c	20.1089 ± 0.0013 Å
α	90°
β	100.932 ± 0.0018°
γ	90°
Cell volume	2210.4 ± 0.3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.1938
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238613.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238613.cif
89551	2013-11-06	cif/ Adding structures of 2238613 via cif-deposit CGI script.	2238613.cif