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Information card for entry 7157739
Preview
| Coordinates | 7157739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H14 Cl N O3 |
|---|---|
| Calculated formula | C18 H14 Cl N O3 |
| SMILES | Clc1ccc(c2noc(c2)CC(=O)c2ccc(OC)cc2)cc1 |
| Title of publication | Rhodium(III)-catalysed decarboxylative C-H functionalization of isoxazoles with alkenes and sulfoxonium ylides. |
| Authors of publication | Yugandar, Somaraju; Morita, Taiki; Nakamura, Hiroyuki |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 42 |
| Pages of publication | 8625 - 8628 |
| a | 29.8793 ± 0.0017 Å |
| b | 7.7831 ± 0.0004 Å |
| c | 12.7135 ± 0.0007 Å |
| α | 90° |
| β | 93.634 ± 0.005° |
| γ | 90° |
| Cell volume | 2950.6 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 93.15 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0462 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1231 |
| Weighted residual factors for all reflections included in the refinement | 0.1253 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157739.cif |
| 258953 | 2020-11-06 | cif/ Updating files of 7157739 Original log message: Adding full bibliography for 7157739.cif. |
7157739.cif |
| 258505 | 2020-10-21 | cif/ Adding structures of 7157739 via cif-deposit CGI script. |
7157739.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.