Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4036838
Preview
Coordinates | 4036838.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (5R*,6S*)-6-(diphenyl((trimethylsilyl)oxy)methyl)-1,3,5- trimethyldihydropyrimidine-2,4(1H,3H)-dione |
---|---|
Formula | C23 H30 N2 O3 Si |
Calculated formula | C23 H30 N2 O3 Si |
SMILES | N1(C)C(=O)N(C)C(=O)[C@@H](C)[C@@H]1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1.N1(C)C(=O)N(C)C(=O)[C@H](C)[C@H]1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1 |
Title of publication | Electroreductive Intermolecular Coupling of Uracils with Aromatic Ketones: Synthesis of 6-Substituted and cis-5,6-Disubstituted 5,6-Dihydro-1,3-dimethyluracils and Their Transformation to 6-Substituted 1,3-Dimethyluracils, trans-5,6-Disubstituted 5,6-Dihydro-1,3-dimethyluracils, and 4,5,5-Trisubstituted 3-Methyloxazolizin-2-ones. |
Authors of publication | Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 12 |
Pages of publication | 5101 - 5119 |
a | 16.476 ± 0.003 Å |
b | 14.05 ± 0.002 Å |
c | 19.613 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4540.2 ± 1.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1349 |
Residual factor for significantly intense reflections | 0.0592 |
Weighted residual factors for significantly intense reflections | 0.0562 |
Weighted residual factors for all reflections included in the refinement | 0.0641 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4036838.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.