Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227529
Preview
| Coordinates | 2227529.cif |
|---|---|
| Structure factors | 2227529.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,4-Dimethyl-<i>N</i>-[(<i>E</i>)-3-nitrobenzylidene]-1,2-oxazol-5-amine |
|---|---|
| Formula | C12 H11 N3 O3 |
| Calculated formula | C12 H11 N3 O3 |
| SMILES | O=N(=O)c1cccc(c1)/C=N/c1onc(c1C)C |
| Title of publication | 3,4-Dimethyl-<i>N</i>-[(<i>E</i>)-3-nitrobenzylidene]-1,2-oxazol-5-amine |
| Authors of publication | Asiri, Abdullah M.; Khan, Salman A.; Tahir, M. Nawaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2539 |
| a | 12.602 ± 0.002 Å |
| b | 3.9267 ± 0.0006 Å |
| c | 23.366 ± 0.004 Å |
| α | 90° |
| β | 94.791 ± 0.009° |
| γ | 90° |
| Cell volume | 1152.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.172 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181196 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/75. |
2227529.cif 2227529.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227529.cif 2227529.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227529.cif 2227529.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227529.cif 2227529.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227529.cif 2227529.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227529.cif 2227529.hkl |
| 4566 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227529 via cif-deposit CGI script. |
2227529.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.