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Information card for entry 4101261
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| Coordinates | 4101261.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Ile-Ala |
|---|---|
| Chemical name | L-Isoleucyl-L-Alanine |
| Formula | C9 H18 N2 O3 |
| Calculated formula | C9 H18 N2 O3 |
| SMILES | [C@@H]([NH3+])(C(=O)N[C@H](C(=O)[O-])C)[C@@H](C)CC |
| Title of publication | Micropores in crystalline dipeptides as seen from the crystal structure, He pycnometry, and 129Xe NMR spectroscopy. |
| Authors of publication | Soldatov, Dmitriy V; Moudrakovski, Igor L; Grachev, Eugeny V; Ripmeester, John A |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Journal issue | 20 |
| Pages of publication | 6737 - 6744 |
| a | 14.481 ± 0.002 Å |
| b | 14.481 ± 0.002 Å |
| c | 10.037 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1822.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 169 |
| Hermann-Mauguin space group symbol | P 61 |
| Hall space group symbol | P 61 |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4101261.cif |
| 178758 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/12. |
4101261.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101261.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101261.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4101261.cif |
| 396 | 2008-06-20 | Adding new CIF files from J-Am-Chem-Soc-2006/. |
4101261.cif |
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Users of the data should acknowledge the original authors of the
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