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Information card for entry 7241896
Preview
| Coordinates | 7241896.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H10 O3 |
|---|---|
| Calculated formula | C17 H10 O3 |
| SMILES | o1c2c(c(c3ccccc3)c1)C(=O)Oc1c2cccc1 |
| Title of publication | Iodine-mediated formal [3 + 2] annulation for synthesis of furocoumarin from oxime esters |
| Authors of publication | Pham, Quyen T.; Le, Phong Q.; Dang, Ha V.; Ha, Hiep Q.; Nguyen, Huong T. D.; Truong, Thanh; Le, Tri Minh |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 72 |
| Pages of publication | 44332 - 44338 |
| a | 13.2356 ± 0.0008 Å |
| b | 7.1744 ± 0.0004 Å |
| c | 25.3234 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2404.6 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0962 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0693 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260013 (current) | 2020-12-19 | cif/ Adding structures of 7241896 via cif-deposit CGI script. |
7241896.cif |
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Users of the data should acknowledge the original authors of the
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