Crystallography Open Database

Information card for entry 4500717

Preview

Coordinates	4500717.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-3-phenyllactic acid
Chemical name	(S)-2-hydroxy-3-phenylpropionic acid
Formula	C9 H10 O3
Calculated formula	C9 H10 O3
SMILES	[C@@H](C(=O)O)(Cc1ccccc1)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	5.8389 ± 0.0003 Å
b	8.3195 ± 0.0005 Å
c	16.9691 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	824.3 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
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
179538 (current)	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.	4500717.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500717.cif
34601	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500717 via cif-deposit CGI script.	4500717.cif