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Information card for entry 4515619
Preview
| Coordinates | 4515619.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H17 Cl O3 |
|---|---|
| Calculated formula | C19 H17 Cl O3 |
| SMILES | Clc1ccc2CC[C@]3(c4c(OC(=O)C)cccc4CC3)c2c1O |
| Title of publication | Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications |
| Authors of publication | Xiong, Xiaodong; Yeung, Ying-Yeung |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 4033 |
| a | 9.6791 ± 0.0005 Å |
| b | 7.1917 ± 0.0003 Å |
| c | 12.2628 ± 0.0005 Å |
| α | 90° |
| β | 107.906 ± 0.001° |
| γ | 90° |
| Cell volume | 812.26 ± 0.06 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225763 (current) | 2019-11-10 | cif/ Adding structures of 4515619 via cif-deposit CGI script. |
4515619.cif |
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