Crystallography Open Database

Information card for entry 4509850

Preview

Coordinates	4509850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 F O4
Calculated formula	C14 H11 F O4
SMILES	Oc1cc(O)ccc1C(=O)COc1cccc(c1)F
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	4.964 ± 0.004 Å
b	23.85 ± 0.018 Å
c	10.416 ± 0.008 Å
α	90°
β	101.338 ± 0.009°
γ	90°
Cell volume	1209.1 ± 1.6 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.0799
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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