Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239400
Preview
| Coordinates | 2239400.cif |
|---|---|
| Structure factors | 2239400.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,2-Dimethyl-<i>N</i>-(4-methylpyridin-2-yl)propanamide |
|---|---|
| Formula | C11 H16 N2 O |
| Calculated formula | C11 H16 N2 O |
| SMILES | Cc1ccnc(c1)NC(=O)C(C)(C)C |
| Title of publication | 2,2-Dimethyl-<i>N</i>-(4-methylpyridin-2-yl)propanamide |
| Authors of publication | El-Hiti, Gamal A.; Smith, Keith; Balakit, Asim A.; Hegazy, Amany S.; Kariuki, Benson M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o351 - o352 |
| a | 10.7954 ± 0.0003 Å |
| b | 10.1809 ± 0.0002 Å |
| c | 20.839 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2290.35 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1445 |
| Weighted residual factors for all reflections included in the refinement | 0.1539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2239400.cif 2239400.hkl |
| 181894 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239400.cif 2239400.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239400.cif 2239400.hkl |
| 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. |
2239400.cif 2239400.hkl |
| 110683 | 2014-04-19 | cif/ hkl/ Adding structures of 2239400 via cif-deposit CGI script. |
2239400.cif 2239400.hkl |
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.