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Information card for entry 1507739
Preview
| Coordinates | 1507739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H18 N2 O2 |
|---|---|
| Calculated formula | C17 H18 N2 O2 |
| SMILES | C1([C@@H](C[C@@H](C1)c1ccccc1)CC(=O)OCC)(C#N)C#N.C1([C@H](C[C@H](C1)c1ccccc1)CC(=O)OCC)(C#N)C#N |
| Title of publication | Formal [4 + 1]- and [5 + 1]-annulation by an s(n)2-conjugate addition sequence: stereoselective synthesis of highly substituted carbocycles. |
| Authors of publication | Tong, Benny Meng Kiat; Chen, Hui; Chong, Sin Yee; Heng, Yi Li; Chiba, Shunsuke |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 2826 - 2829 |
| a | 10.0332 ± 0.0005 Å |
| b | 6.9108 ± 0.0004 Å |
| c | 22.1287 ± 0.0012 Å |
| α | 90° |
| β | 102.252 ± 0.003° |
| γ | 90° |
| Cell volume | 1499.4 ± 0.14 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0663 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1226 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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
structural data.