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Information card for entry 1549238
Preview
| Coordinates | 1549238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(2-phenyl-2-(4-(phenylthio)phenyl)acetyl)oxazolidin-2-one |
|---|---|
| Formula | C23 H19 N O3 S |
| Calculated formula | C23 H19 N O3 S |
| SMILES | S(c1ccc(C(C(=O)N2C(=O)OCC2)c2ccccc2)cc1)c1ccccc1 |
| Title of publication | Unusual mechanisms in Claisen rearrangements: an ionic fragmentation leading to a <i>meta</i>-selective rearrangement. |
| Authors of publication | Maryasin, Boris; Kaldre, Dainis; Galaverna, Renan; Klose, Immo; Ruider, Stefan; Drescher, Martina; Kählig, Hanspeter; González, Leticia; Eberlin, Marcos N.; Jurberg, Igor D.; Maulide, Nuno |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 17 |
| Pages of publication | 4124 - 4131 |
| a | 22.362 ± 0.013 Å |
| b | 58.28 ± 0.03 Å |
| c | 5.779 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7532 ± 8 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.1154 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549238.cif |
| 228720 | 2019-11-17 | cif/ Updating files of 1549237, 1549238, 1549239 Original log message: Adding full bibliography for 1549237--1549239.cif. |
1549238.cif |
| 207281 | 2018-04-11 | cif/ Adding structures of 1549237, 1549238, 1549239 via cif-deposit CGI script. |
1549238.cif |
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Users of the data should acknowledge the original authors of the
structural data.