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Information card for entry 7229106
Preview
| Coordinates | 7229106.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H20 N2 O4 |
|---|---|
| Calculated formula | C9 H20 N2 O4 |
| SMILES | O=C([O-])[C@@H]([NH3+])CCC.O=C([O-])[C@H]([NH3+])CC |
| Title of publication | Polymorphism of the quasiracemate d-2-aminobutyric acid:l-norvaline |
| Authors of publication | Smets, M. M. H.; Kalkman, E.; Tinnemans, P.; Krieger, A. M.; Meekes, H.; Cuppen, H. M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 9.915 ± 0.003 Å |
| b | 4.8296 ± 0.0013 Å |
| c | 11.944 ± 0.003 Å |
| α | 90° |
| β | 92.907 ± 0.009° |
| γ | 90° |
| Cell volume | 571.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0921 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1715 |
| Weighted residual factors for all reflections included in the refinement | 0.1869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229106.cif |
| 200511 | 2017-09-12 | cif/ Adding structures of 7229106, 7229107 via cif-deposit CGI script. |
7229106.cif |
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Users of the data should acknowledge the original authors of the
structural data.