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Information card for entry 7217857
Preview
| Coordinates | 7217857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-Isopropyl-DL-valine |
|---|---|
| Formula | C8 H17 N O2 |
| Calculated formula | C8 H17 N O2 |
| SMILES | O=C([O-])C([NH2+]C(C)C)C(C)C |
| Title of publication | Hydrogen bond architecture in crystal structures of N-alkylated hydrophobic amino acids |
| Authors of publication | Görbitz, C. H.; Leirvåg, A. B.; Jacobsen, Ø. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 41 |
| Pages of publication | 9631 |
| a | 17.382 ± 0.004 Å |
| b | 10.705 ± 0.002 Å |
| c | 9.608 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1787.8 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1073 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections included in the refinement | 0.1292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
7217857.cif |
| 180509 | 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 7/21/78. |
7217857.cif |
| 124691 | 2014-10-06 | cif/ Updating files of 7217856, 7217857, 7217858, 7217859, 7217860 Original log message: Adding full bibliography for 7217856--7217860.cif. |
7217857.cif |
| 122696 | 2014-09-02 | cif/ Adding structures of 7217856, 7217857, 7217858, 7217859, 7217860 via cif-deposit CGI script. |
7217857.cif |
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Users of the data should acknowledge the original authors of the
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