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Information card for entry 7212709
Preview
| Coordinates | 7212709.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | L-allo-isoleucine:D-leucine |
|---|---|
| Chemical name | (S,R)-2-amino-3-methylpentanoic acid:R-2-amino-4-methylpentaoic acid |
| Formula | C12 H26 N2 O4 |
| Calculated formula | C12 H26 N2 O4 |
| SMILES | [O-]C(=O)[C@@H]([NH3+])[C@H](C)CC.O=C([O-])[C@H]([NH3+])CC(C)C |
| Title of publication | Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals. |
| Authors of publication | Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 30 |
| Pages of publication | 8466 - 8477 |
| a | 5.2357 ± 0.0001 Å |
| b | 5.4251 ± 0.0001 Å |
| c | 13.5733 ± 0.0002 Å |
| α | 87.416 ± 0.001° |
| β | 88.994 ± 0.001° |
| γ | 69.431 ± 0.001° |
| Cell volume | 360.593 ± 0.011 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212709.cif |
| 180458 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27. |
7212709.cif |
| 93241 | 2014-01-12 | cif/ Adding structures of 7212709, 7212710, 7212711 via cif-deposit CGI script. |
7212709.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.