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Information card for entry 7156133
Preview
| Coordinates | 7156133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H13 Cl F3 N3 O2 |
|---|---|
| Calculated formula | C19 H13 Cl F3 N3 O2 |
| Title of publication | A metal-free and mild approach to 1,3,4-oxadiazol-2(3H)-ones via oxidative C-C bond cleavage using molecular oxygen. |
| Authors of publication | Lim, Bumhee; Park, Seunggun; Park, Jae Hyun; Gam, Jongsik; Kim, Sanghee; Yang, Jung Woon; Lee, Jeeyeon |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2018 |
| Journal volume | 16 |
| Journal issue | 12 |
| Pages of publication | 2105 - 2113 |
| a | 5.77529 ± 0.00012 Å |
| b | 22.1018 ± 0.0005 Å |
| c | 14.0999 ± 0.0003 Å |
| α | 90° |
| β | 101.182 ± 0.0019° |
| γ | 90° |
| Cell volume | 1765.61 ± 0.07 Å3 |
| Cell temperature | 99.9 ± 0.3 K |
| Ambient diffraction temperature | 99.9 ± 0.3 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7156133.cif |
| 230878 | 2019-11-17 | cif/ Updating files of 7156133, 7156134 Original log message: Adding full bibliography for 7156133--7156134.cif. |
7156133.cif |
| 206750 | 2018-03-02 | cif/ Adding structures of 7156133, 7156134 via cif-deposit CGI script. |
7156133.cif |
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Users of the data should acknowledge the original authors of the
structural data.