Crystallography Open Database

Information card for entry 2311141

Preview

Coordinates	2311141.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	9-(2-Hydroxy-6-oxocyclohex-1-en-1-yl)-2,3,4,9-tetrahydro-1<i>H</i>-xanthen-1-one
Formula	C19 H18 O4
Calculated formula	C19 H18 O4
SMILES	O=C1C(=C(O)CCC1)C1c2ccccc2OC2=C1C(=O)CCC2
Title of publication	9-(2-Hy-droxy-6-oxocyclo-hex-1-en-1-yl)-2,3,4,9-tetra-hydro-1H-xanthen-1-one.
Authors of publication	Mohamed, Shaaban K.; Akkurt, Mehmet; Abdelhamid, Antar A.; Saeed, Aamer; Flörke, Ulrich
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 4
Pages of publication	o616 - 7
a	13.442 ± 0.0018 Å
b	8.0015 ± 0.001 Å
c	14.2416 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1531.8 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
245613 (current)	2019-12-25	cif/ Adding structures of 2311141 via cif-deposit CGI script.	2311141.cif