Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239403
Preview
| Coordinates | 2239403.cif |
|---|---|
| Structure factors | 2239403.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(2-Methoxyphenyl)piperazin-1-ium 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide |
|---|---|
| Formula | C18 H25 Cl N4 O3 |
| Calculated formula | C18 H25 Cl N4 O3 |
| SMILES | Clc1nc(=O)[nH]c([O-])c1C(C)C.O(c1c(N2CC[NH2+]CC2)cccc1)C |
| Title of publication | 4-(2-Methoxyphenyl)piperazin-1-ium 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide |
| Authors of publication | Al-Omary, Fatmah A. M.; Ghabbour, Hazem A.; El-Emam, Ali A.; Chidan Kumar, C. S.; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o245 - o246 |
| a | 8.9416 ± 0.0002 Å |
| b | 10.5152 ± 0.0003 Å |
| c | 20.5626 ± 0.0005 Å |
| α | 90° |
| β | 98.832 ± 0.001° |
| γ | 90° |
| Cell volume | 1910.43 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0478 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239403.cif 2239403.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. |
2239403.cif 2239403.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. |
2239403.cif 2239403.hkl |
| 110686 | 2014-04-19 | cif/ hkl/ Adding structures of 2239403 via cif-deposit CGI script. |
2239403.cif 2239403.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.