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Information card for entry 1554992
Preview
| Coordinates | 1554992.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H13 N O3 |
|---|---|
| Calculated formula | C15 H13 N O3 |
| SMILES | O[C@@]1(c2cccc3CCCN(c23)C1=O)C#CC(=O)C |
| Title of publication | Phosphine-catalyzed fixation of CO2 with γ-hydroxyl alkynone under ambient temperature and pressure: kinetic resolution and further conversion |
| Authors of publication | Sun, Yao-Liang; Wei, Yin; Shi, Min |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 14 |
| Pages of publication | 2420 |
| a | 5.2776 ± 0.0001 Å |
| b | 10.8907 ± 0.0002 Å |
| c | 22.1326 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1272.11 ± 0.04 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170.01 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0331 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238257 (current) | 2019-11-24 | cif/ Adding structures of 1554991, 1554992, 1554993 via cif-deposit CGI script. |
1554992.cif |
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Users of the data should acknowledge the original authors of the
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