Crystallography Open Database

Information card for entry 4509851

Preview

Coordinates	4509851.cif
Original paper (by DOI)	HTML

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

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