Crystallography Open Database

Information card for entry 7245858

Preview

Coordinates	7245858.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(S)-Pregabalin (R)-Malic Acid
Chemical name	(S)-3-isobutyl-Î^3^-aminobutyric acid (R)-2-Hydroxysuccinic acid
Formula	C12 H23 N O7
Calculated formula	C12 H23 N O7
SMILES	OC(=O)C[C@@H](O)C(=O)[O-].OC(=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	7.4404 ± 0.0001 Å
b	7.7039 ± 0.0001 Å
c	25.9566 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1487.83 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0306
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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.	7245858.cif