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Information card for entry 2105154
Preview
| Coordinates | 2105154.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | DL-alanine |
|---|---|
| Chemical name | DL-2-Aminopropionic Acid |
| Formula | C3 H7 N O2 |
| Calculated formula | C3 H7 N O2 |
| SMILES | O=C([O-])C(C)[NH3+] |
| Title of publication | X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions |
| Authors of publication | Tumanov, Nikolay A.; Boldyreva, Elena V. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | 412 - 423 |
| a | 11.4915 ± 0.0017 Å |
| b | 5.5249 ± 0.0018 Å |
| c | 5.6262 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 357.2 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0583 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105154.cif |
| 201972 | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2105154.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105154.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105154.cif |
| 65853 | 2012-09-06 | cif/ Adding structures of 2105143, 2105144, 2105145, 2105146, 2105147, 2105148, 2105149, 2105150, 2105151, 2105152, 2105153, 2105154, 2105155 via cif-deposit CGI script. |
2105154.cif |
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Users of the data should acknowledge the original authors of the
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