Crystallography Open Database

Information card for entry 7245863

Preview

Coordinates	7245863.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(S)-Pregabalin (S)-Mandelic Acid
Chemical name	(S)-3-isobutyl-Î^3^-aminobutyric acid (S)-2-Hydroxy-2-phenylacetic acid
Formula	C16 H25 N O5
Calculated formula	C16 H25 N O5
SMILES	OC(=O)[C@@H](O)c1ccccc1.O=C([O-])C[C@H](CC(C)C)C[NH3+]
Title of publication	Co-Crystals of Zwitterionic GABA API’s Pregabalin and Phenibut: Properties and Application
Authors of publication	Komisarek, Daniel; Haj Hassani Sohi, Takin; Vasylyeva, Vera
Journal of publication	CrystEngComm
Year of publication	2022
a	6.2455 ± 0.0001 Å
b	27.388 ± 0.0005 Å
c	9.9624 ± 0.0002 Å
α	90°
β	90.462 ± 0.002°
γ	90°
Cell volume	1704.03 ± 0.05 Å³
Cell temperature	99.98 ± 0.13 K
Ambient diffraction temperature	99.98 ± 0.13 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279369 (current)	2022-11-18	cif/ Adding structures of 7245856, 7245857, 7245858, 7245859, 7245860, 7245861, 7245862, 7245863, 7245864 via cif-deposit CGI script.	7245863.cif