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Information card for entry 7245863
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Coordinates | 7245863.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (S)-Pregabalin (S)-Mandelic Acid |
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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 |
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 Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7245863.html
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