Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239344
Preview
| Coordinates | 2239344.cif |
|---|---|
| Structure factors | 2239344.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-<i>tert</i>-Butyl 2-(5-{[4-(dimethylamino)phenyl]diazenyl}-2,6-dioxo-1<i>H</i>-pyrimidin-3-yl)acetate dichloromethane monosolvate |
|---|---|
| Formula | C19 H25 Cl2 N5 O4 |
| Calculated formula | C19 H25 Cl2 N5 O4 |
| Title of publication | (<i>E</i>)-<i>tert</i>-Butyl 2-(5-{[4-(dimethylamino)phenyl]diazenyl}-2,6-dioxo-1<i>H</i>-pyrimidin-3-yl)acetate dichloromethane monosolvate |
| Authors of publication | Hudson, Robert H. E.; Moustafa, Mohamed E.; Boyle, Paul D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o556 - o557 |
| a | 13.208 ± 0.009 Å |
| b | 10.783 ± 0.006 Å |
| c | 17.255 ± 0.011 Å |
| α | 90° |
| β | 112.33 ± 0.02° |
| γ | 90° |
| Cell volume | 2273 ± 2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1093 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239344.cif 2239344.hkl |
| 181312 | 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 2/23/93. |
2239344.cif 2239344.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. |
2239344.cif 2239344.hkl |
| 109627 | 2014-04-17 | cif/ hkl/ Adding structures of 2239344 via cif-deposit CGI script. |
2239344.cif 2239344.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.