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Information card for entry 4036836
Preview
Coordinates | 4036836.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 6-(1H-inden-3-yl)-1,3-dimethyldihydropyrimidine-2,4(1H,3H)-dione |
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Formula | C15 H16 N2 O2 |
Calculated formula | C15 H16 N2 O2.5 |
SMILES | N1(C)C(=O)N(C)C(=O)CC1C1=CCc2ccccc12.O |
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 | 23.5 ± 0.006 Å |
b | 7.618 ± 0.0019 Å |
c | 15.349 ± 0.003 Å |
α | 90° |
β | 101.27 ± 0.01° |
γ | 90° |
Cell volume | 2694.8 ± 1.1 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0947 |
Residual factor for significantly intense reflections | 0.0527 |
Weighted residual factors for significantly intense reflections | 0.1419 |
Weighted residual factors for all reflections included in the refinement | 0.1552 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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