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Information card for entry 1552179
Preview
| Coordinates | 1552179.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H25 N3 O5 S3 |
|---|---|
| Calculated formula | C23 H25 N3 O5 S3 |
| SMILES | c1(ccc(C)cc1)S(=O)(=O)NNC(c1sccc1)/C=C/C(=O)N(S(=O)(=O)c1ccc(cc1)C)C |
| Title of publication | Synthesis of γ-substituted carbonyl compounds from DMSO-mediated oxidation of enynamides: mechanistic insights and carbon- and hetero-functionalizations |
| Authors of publication | Nguyen, Quynh H.; Nguyen, Nguyen H.; Kim, Hanbyul; Shin, Seunghoon |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 7.7689 ± 0.0003 Å |
| b | 12.718 ± 0.0006 Å |
| c | 12.8936 ± 0.0006 Å |
| α | 84.839 ± 0.003° |
| β | 81.171 ± 0.002° |
| γ | 79.286 ± 0.003° |
| Cell volume | 1234.43 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0741 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1408 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217498 (current) | 2019-08-13 | cif/ Adding structures of 1552179 via cif-deposit CGI script. |
1552179.cif |
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Users of the data should acknowledge the original authors of the
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