Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238890
Preview
| Coordinates | 2238890.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-<i>N</i>-Benzyl-2,6-dideoxy-2,6-imino-3,4-<i>O</i>-isopropylidene-<i>D</i>-allononitrile |
|---|---|
| Formula | C16 H20 N2 O3 |
| Calculated formula | C16 H20 N2 O3 |
| SMILES | N#C[C@@H]1N(C[C@H]([C@@H]2[C@H]1OC(O2)(C)C)O)Cc1ccccc1 |
| Title of publication | 2-<i>N</i>-Benzyl-2,6-dideoxy-2,6-imino-3,4-<i>O</i>-isopropylidene-<small>D</small>-allononitrile |
| Authors of publication | Ayers, Benjamin J.; Jenkinson, Sarah F.; Fleet, George W. J.; Thompson, Amber L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1772 |
| a | 8.3978 ± 0.0003 Å |
| b | 11.2689 ± 0.0004 Å |
| c | 15.921 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1506.67 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0731 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for all reflections | 0.1207 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9532 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238890.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238890.cif |
| 92258 | 2014-01-12 | cif/ Adding structures of 2238890 via cif-deposit CGI script. |
2238890.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.