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Information card for entry 2104692
Preview
| Coordinates | 2104692.cif |
|---|---|
| Structure factors | 2104692.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | L-Abu |
|---|---|
| Chemical name | (S)-2-aminobutyric acid |
| Formula | C4 H9 N O2 |
| Calculated formula | C4 H9 N O2 |
| SMILES | O=C([O-])[C@@H]([NH3+])CC |
| Title of publication | <small>L</small>-2-Aminobutyric acid: two fully ordered polymorphs with <i>Z</i>' = 4 |
| Authors of publication | Görbitz, Carl Henrik |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 2 |
| Pages of publication | 253 - 259 |
| a | 9.646 ± 0.002 Å |
| b | 5.2145 ± 0.0012 Å |
| c | 42.885 ± 0.01 Å |
| α | 90° |
| β | 100.295 ± 0.003° |
| γ | 90° |
| Cell volume | 2122.3 ± 0.8 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2104692.cif 2104692.hkl |
| 180905 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/46. |
2104692.cif 2104692.hkl |
| 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. |
2104692.cif 2104692.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104692.cif 2104692.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2104692.cif 2104692.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104692.cif 2104692.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2104692.cif 2104692.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2104692.cif |
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