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Information card for entry 2240947
Preview
| Coordinates | 2240947.cif |
|---|---|
| Structure factors | 2240947.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-Phenylpiperazin-1-ium 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide |
|---|---|
| Formula | C17 H23 Cl N4 O2 |
| Calculated formula | C17 H23 Cl N4 O2 |
| SMILES | C1C[NH2+]CCN1c1ccccc1.c1(c(nc([O-])[nH]c1=O)Cl)C(C)C |
| Title of publication | Crystal structures of 4-phenylpiperazin-1-ium 6-chloro-5-ethyl-2,4-dioxopyrimidin-1-ide and 4-phenylpiperazin-1-ium 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide |
| Authors of publication | Al-Alshaikh, Monirah A.; El-Emam, Ali A.; Al-Deeb, Omar A.; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | 956 - 959 |
| a | 20.5012 ± 0.0003 Å |
| b | 7.4565 ± 0.0001 Å |
| c | 23.1414 ± 0.0003 Å |
| α | 90° |
| β | 90.639 ± 0.001° |
| γ | 90° |
| Cell volume | 3537.34 ± 0.08 Å3 |
| Cell temperature | 100.5 ± 0.4 K |
| Ambient diffraction temperature | 100.5 ± 0.4 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0501 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240947.cif 2240947.hkl |
| 152448 | 2015-07-23 | cif/ hkl/ Adding structures of 2240946, 2240947 via cif-deposit CGI script. |
2240947.cif 2240947.hkl |
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Users of the data should acknowledge the original authors of the
structural data.