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Information card for entry 4515611
Preview
| Coordinates | 4515611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H25 Cl O4 |
|---|---|
| Calculated formula | C25 H25 Cl O4 |
| SMILES | Clc1c(cccc1C(=O)Oc1ccc2[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CCc2c1)O |
| 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 | 10.936 ± 0.0005 Å |
| b | 6.5014 ± 0.0003 Å |
| c | 14.9916 ± 0.0008 Å |
| α | 90° |
| β | 95.8987 ± 0.0016° |
| γ | 90° |
| Cell volume | 1060.25 ± 0.09 Å3 |
| Cell temperature | 302 ± 2 K |
| Ambient diffraction temperature | 302 ± 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225755 (current) | 2019-11-10 | cif/ Adding structures of 4515611 via cif-deposit CGI script. |
4515611.cif |
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Users of the data should acknowledge the original authors of the
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