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Information card for entry 1563206
Preview
| Coordinates | 1563206.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H18 O3 |
|---|---|
| Calculated formula | C16 H18 O3 |
| SMILES | c1(ccccc1)/C=C1\C[C@@]2([C@@](CCC2=O)(OC1)O)C.c1(ccccc1)/C=C1\C[C@]2([C@](CCC2=O)(OC1)O)C |
| Title of publication | Allylic Alcohol Synthesis by Ni-Catalyzed Direct and Selective Coupling of Alkynes and Methanol |
| Authors of publication | chen, Herong; Zhou, Zhijun; Kong, Wangqing |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 8.8774 ± 0.0004 Å |
| b | 11.4152 ± 0.0004 Å |
| c | 13.2381 ± 0.0005 Å |
| α | 90° |
| β | 95.989 ± 0.002° |
| γ | 90° |
| Cell volume | 1334.19 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0372 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266239 (current) | 2021-06-08 | cif/ Adding structures of 1563206 via cif-deposit CGI script. |
1563206.cif |
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