Crystallography Open Database

Information card for entry 4124753

Preview

Coordinates	4124753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 Cl O7
Calculated formula	C15 H13 Cl O7
SMILES	Cl[C@]12[C@](Oc3cccc(O)c3C1=O)(C(=O)OC)[C@H](O)CCC2=O.Cl[C@@]12[C@@](Oc3cccc(O)c3C1=O)(C(=O)OC)[C@@H](O)CCC2=O
Title of publication	Syntheses of Dimeric Tetrahydroxanthones with Varied Linkages: Investigation of "Shapeshifting" Properties.
Authors of publication	Qin, Tian; Iwata, Takayuki; Ransom, Tanya T.; Beutler, John A.; Porco, Jr, John A
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	48
Pages of publication	15225 - 15233
a	8.963 ± 0.002 Å
b	11.51 ± 0.003 Å
c	14.197 ± 0.003 Å
α	90°
β	106.158 ± 0.008°
γ	90°
Cell volume	1406.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0319
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
173578 (current)	2016-01-06	cif/ Updating files of 4124753 Original log message: Adding full bibliography for 4124753.cif.	4124753.cif
170557	2015-11-27	cif/ Adding structures of 4124753 via cif-deposit CGI script.	4124753.cif