Crystallography Open Database

Information card for entry 4109971

Preview

Coordinates	4109971.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-3,3,3-trifluoro-2-hydroxy-2-methylpropionic acid
Formula	C4 H5 F3 O3
Calculated formula	C4 H5 F3 O3
SMILES	FC(F)(F)[C@](O)(C)C(=O)O
Title of publication	Phenomenon of Optical Self-Purification of Chiral Non-Racemic Compounds
Authors of publication	Vadim A. Soloshonok; Hisanori Ueki; Manabu Yasumoto; Shekar Mekala; Jennifer S. Hirschi; Daniel A. Singleton
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12112 - 12113
a	10.726 ± 0.005 Å
b	5.892 ± 0.002 Å
c	10.546 ± 0.007 Å
α	90°
β	113.55 ± 0.007°
γ	90°
Cell volume	611 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
178845 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99.	4109971.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109971.cif
58750	2012-05-30	cif/ Adding structures of 4109971 via cif-deposit CGI script.	4109971.cif