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Information card for entry 7112036
Preview
| Coordinates | 7112036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H18 N2 O3 |
|---|---|
| Calculated formula | C12 H18 N2 O3 |
| SMILES | C12(C(N(C(=O)N(C1=O)C)C)O)CCC=CCC2 |
| Title of publication | Structural analysis and reactivity of unusual tetrahedral intermediates enabled by SmI2-mediated reduction of barbituric acids: vinylogous N-acyliminium additions to alpha-hydroxy-N-acyl-carbamides |
| Authors of publication | Michal Szostak; Brice Sautier; David J. Procter |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 2518 |
| a | 8.3649 ± 0.0004 Å |
| b | 6.9926 ± 0.0004 Å |
| c | 19.9506 ± 0.001 Å |
| α | 90° |
| β | 93.726 ± 0.003° |
| γ | 90° |
| Cell volume | 1164.49 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1118 |
| Residual factor for significantly intense reflections | 0.1005 |
| Weighted residual factors for significantly intense reflections | 0.2615 |
| Weighted residual factors for all reflections included in the refinement | 0.2736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
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