Crystallography Open Database

Information card for entry 2103855

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Structure parameters

Chemical name	(±)-phenoxypropionic acid
Formula	C9 H10 O3
Calculated formula	C9 H10 O3
SMILES	O(c1ccccc1)C(C(=O)O)C
Title of publication	Hydrogen bonding in enantiomeric <i>versus</i> racemic mono-carboxylic acids; a case study of 2-phenoxypropionic acid
Authors of publication	Sørensen, Henning Osholm; Larsen, Sine
Journal of publication	Acta Crystallographica Section B
Year of publication	2003
Journal volume	59
Journal issue	1
Pages of publication	132 - 140
a	28.781 ± 0.003 Å
b	5.2554 ± 0.0008 Å
c	10.9534 ± 0.0015 Å
α	90°
β	97.816 ± 0.01°
γ	90°
Cell volume	1641.4 ± 0.4 Å³
Cell temperature	122.4 ± 0.5 K
Ambient diffraction temperature	122.4 ± 0.5 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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