Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7217860
Preview
| Coordinates | 7217860.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N-benzyl-L-valine |
|---|---|
| Chemical name | N-benzyl-S-2-amino-4-methylpropanoic acid |
| Formula | C12 H17 N O2 |
| Calculated formula | C12 H17 N O2 |
| SMILES | [O-]C(=O)[C@@H]([NH2+]Cc1ccccc1)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 | 5.766 ± 0.003 Å |
| b | 12.082 ± 0.005 Å |
| c | 16.559 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1153.6 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1087 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7217860.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. |
7217860.cif |
| 124691 | 2014-10-06 | cif/ Updating files of 7217856, 7217857, 7217858, 7217859, 7217860 Original log message: Adding full bibliography for 7217856--7217860.cif. |
7217860.cif |
| 122696 | 2014-09-02 | cif/ Adding structures of 7217856, 7217857, 7217858, 7217859, 7217860 via cif-deposit CGI script. |
7217860.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.