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Information card for entry 2240319
Preview
| Coordinates | 2240319.cif |
|---|---|
| Structure factors | 2240319.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-[Bis(methylsulfonyl)methyl]-1,3-dimethyl-5-(methylsulfonyl)pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione |
|---|---|
| Formula | C10 H16 N2 O9 S3 |
| Calculated formula | C10 H16 N2 O9 S3 |
| SMILES | S(=O)(=O)(C(S(=O)(=O)C)C1(S(=O)(=O)C)C(=O)N(C(=O)N(C1=O)C)C)C |
| Title of publication | Crystal structure of 5-[bis(methylsulfonyl)methyl]-1,3-dimethyl-5-(methylsulfonyl)pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione |
| Authors of publication | Mallah, Eyad; Al-Sheikh, Ahmed; Sweidan, Kamal; Abu Dayyih, Wael; Steimann, Manfred |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o58 - o59 |
| a | 7.9415 ± 0.0016 Å |
| b | 8.5796 ± 0.0017 Å |
| c | 12.756 ± 0.003 Å |
| α | 77.08 ± 0.03° |
| β | 79.5 ± 0.03° |
| γ | 67.83 ± 0.03° |
| Cell volume | 779.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0802 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.241 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240319.cif 2240319.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240319.cif 2240319.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240319.cif 2240319.hkl |
| 128872 | 2014-12-21 | cif/ hkl/ Adding structures of 2240319 via cif-deposit CGI script. |
2240319.cif 2240319.hkl |
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Users of the data should acknowledge the original authors of the
structural data.