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Information card for entry 4032813
Preview
| Coordinates | 4032813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H15 N O |
|---|---|
| Calculated formula | C12 H15 N O |
| SMILES | O=C1c2n(ccc2)[C@H]2[C@@H]1C[C@@H](CC2)C.O=C1c2n(ccc2)[C@@H]2[C@H]1C[C@H](CC2)C |
| Title of publication | An Unconventional Redox Cross Claisen Condensation-Aromatization of 4-Hydroxyprolines with Ketones. |
| Authors of publication | Tang, Mi; Sun, Rengwei; Li, Hao; Yu, Xinhong; Wang, Wei |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 16 |
| Pages of publication | 8419 - 8425 |
| a | 10.5537 ± 0.0016 Å |
| b | 8.9576 ± 0.0013 Å |
| c | 11.7956 ± 0.0019 Å |
| α | 90° |
| β | 113.549 ± 0.003° |
| γ | 90° |
| Cell volume | 1022.2 ± 0.3 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0734 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200461 (current) | 2017-09-11 | cif/ Adding structures of 4032813 via cif-deposit CGI script. |
4032813.cif |
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Users of the data should acknowledge the original authors of the
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