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Information card for entry 4036844
Preview
Coordinates | 4036844.cif |
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Original paper (by DOI) | HTML |
Chemical name | 1,3-dimethyl-6-(9-((trimethylsilyl)oxy)-9H-xanthen-9-yl)dihydropyrimidine-2,4(1H,3H)-dione |
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Formula | C22 H26 N2 O4 Si |
Calculated formula | C22 H26 N2 O4 Si |
SMILES | N1(C)C(=O)N(C)C(=O)CC1C1(O[Si](C)(C)C)c2ccccc2Oc2ccccc12 |
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 | 8.1369 ± 0.0008 Å |
b | 10.1728 ± 0.001 Å |
c | 13.7021 ± 0.0012 Å |
α | 84.082 ± 0.004° |
β | 87.926 ± 0.005° |
γ | 77.438 ± 0.004° |
Cell volume | 1101.03 ± 0.18 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0857 |
Residual factor for significantly intense reflections | 0.0451 |
Weighted residual factors for significantly intense reflections | 0.0955 |
Weighted residual factors for all reflections included in the refinement | 0.1031 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
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/4036844.html
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Users of the data should acknowledge the original authors of the
structural data.