Crystallography Open Database

Information card for entry 4500718

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Structure parameters

Common name	D/L-3-phenyllactic acid
Chemical name	(rac)-2-hydroxy-3-phenylpropionic acid
Formula	C9 H10 O3
Calculated formula	C9 H10 O3
SMILES	C(Cc1ccccc1)(C(=O)O)O
Title of publication	Investigation of Stability and Structure in Three Homochiral and Heterochiral Crystalline Forms of 3-Phenyllactic Acid
Authors of publication	Navare, Pranoti S.; MacDonald, John C.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2422
a	8.493 ± 0.0006 Å
b	8.5972 ± 0.0007 Å
c	11.529 ± 0.0009 Å
α	90°
β	109.203 ± 0.002°
γ	90°
Cell volume	794.96 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0386
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	4500718.cif
179538	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 4/50/07.	4500718.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500718.cif
34602	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500718 via cif-deposit CGI script.	4500718.cif