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Information card for entry 2241034
Preview
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
structural data.