Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2240319.html
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.