Crystallography Open Database

Information card for entry 4509851

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Structure parameters

Formula	C15 H14 O4
Calculated formula	C15 H14 O4
SMILES	O=C(COc1ccc(cc1)C)c1ccc(O)cc1O
Title of publication	Combinatorial Synthesis and in Vitro Evaluation of a Biaryl Hydroxyketone Library as Antivirulence Agents against MRSA.
Authors of publication	Yu, Guanping; Kuo, David; Shoham, Menachem; Viswanathan, Rajesh
Journal of publication	ACS combinatorial science
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	85 - 91
a	26.329 ± 0.006 Å
b	6.6241 ± 0.0015 Å
c	7.3619 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1284 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4509851.cif
179634	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98.	4509851.cif
104086	2014-03-10	cif/ Adding structures of 4509851 via cif-deposit CGI script.	4509851.cif