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Information card for entry 4036825
Preview
Coordinates | 4036825.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1-((3R*,4R*)-2,2-bis(4-methoxyphenyl)-4-methyl-5-oxotetrahydrofuran-3-yl)- 1,3-dimethylurea |
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Formula | C22 H26 N2 O5 |
Calculated formula | C22 H26 N2 O5 |
SMILES | O1C(=O)[C@@H](C)[C@H](N(C)C(=O)NC)C1(c1ccc(OC)cc1)c1ccc(OC)cc1.O1C(=O)[C@H](C)[C@@H](N(C)C(=O)NC)C1(c1ccc(OC)cc1)c1ccc(OC)cc1 |
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 | 9.995 ± 0.002 Å |
b | 19.045 ± 0.004 Å |
c | 11.123 ± 0.002 Å |
α | 90° |
β | 98.823 ± 0.01° |
γ | 90° |
Cell volume | 2092.3 ± 0.7 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for all reflections | 0.0917 |
Residual factor for significantly intense reflections | 0.0446 |
Weighted residual factors for significantly intense reflections | 0.0922 |
Weighted residual factors for all reflections included in the refinement | 0.1017 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
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/4036825.html
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structural data.