Crystallography Open Database

Information card for entry 2203227

2203226 << 2203227 >> 2203228

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2203227.hkl
Original IUCr paper	HTML

Structure parameters

Formula	C16 H14 O5
Calculated formula	C16 H14 O5
SMILES	C(=O)([C@H](c1ccccc1)OC(=O)[C@H](c1ccccc1)O)O
Title of publication	(2<i>S</i>)-[(2<i>S</i>)-2-Hydroxy-2-phenylethanoyloxy]phenylacetic acid
Authors of publication	Mughal, Robila K.; Pritchard, Robin G.; Davey, Roger J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	2
Pages of publication	o232 - o233
a	10.5196 ± 0.0004 Å
b	6.4129 ± 0.0003 Å
c	11.7201 ± 0.0007 Å
α	90°
β	114.107 ± 0.002°
γ	90°
Cell volume	721.69 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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