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Information card for entry 7223939
Preview
| Coordinates | 7223939.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | L-alanine |
|---|---|
| Formula | C3 H7 N O2 |
| Calculated formula | C3 H7 N O2 |
| SMILES | [O-]C(=O)[C@@H]([NH3+])C |
| Title of publication | Single-crystal structure determination from microcrystalline powders (σim 5 μm) by an orientation attachment mountable on an in-house X-ray diffractometer |
| Authors of publication | Tsuboi, Chiaki; Aburaya, Kazuaki; Kimura, Fumiko; Maeyama, Masataka; Kimura, Tsunehisa |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 14 |
| Pages of publication | 2404 |
| a | 5.779 ± 0.002 Å |
| b | 6.031 ± 0.002 Å |
| c | 12.318 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 429.3 ± 0.2 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.045 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71075 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. |
7223939.cif |
| 181620 | 2016-04-05 | cif/ Updating files of 7223939, 7223940 Original log message: Adding full bibliography for 7223939--7223940.cif. |
7223939.cif |
| 174596 | 2016-01-20 | cif/ Adding structures of 7223939, 7223940 via cif-deposit CGI script. |
7223939.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.