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Information card for entry 2241034
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| Coordinates | 2241034.cif |
|---|---|
| Structure factors | 2241034.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N-(β-Carboxyethyl)-α-isoleucine |
|---|---|
| Chemical name | (2<i>S</i>,3<i>S</i>)-2-[(2-Carbamoylethyl)azaniumyl]-3-methylpentanoate |
| Formula | C9 H18 N2 O3 |
| Calculated formula | C9 H18 N2 O3 |
| SMILES | [O-]C(=O)[C@@H]([NH2+]CCC(=O)N)[C@H](CC)C |
| Title of publication | Redetermined crystal structure of <i>N</i>-(β-carboxyethyl)-α-isoleucine |
| Authors of publication | Chandrarekha, M.; Srinivasan, N.; Krishnakumar, R. V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o665 - o666 |
| a | 5.2996 ± 0.0005 Å |
| b | 9.0053 ± 0.0007 Å |
| c | 23.211 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1107.73 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0624 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241034.cif 2241034.hkl |
| 181911 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241034.cif 2241034.hkl |
| 153594 | 2015-08-22 | cif/ hkl/ Adding structures of 2241034 via cif-deposit CGI script. |
2241034.cif 2241034.hkl |
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Users of the data should acknowledge the original authors of the
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