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Information card for entry 1554466
Preview
| Coordinates | 1554466.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H29 N O3 S |
|---|---|
| Calculated formula | C25 H29 N O3 S |
| SMILES | S(=O)(=O)(c1ccc(cc1)C)N1/C(=C/c2ccccc2)C2(CC1)C(=O)CCC(C2)(C)C |
| Title of publication | Spirocyclization of keto-ynesulfonamides promoted by quaternary ammonium salts |
| Authors of publication | Beltran, Frédéric; Andna, Lucile; Miesch, Laurence |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 373 |
| a | 8.6751 ± 0.0005 Å |
| b | 21.9074 ± 0.0013 Å |
| c | 12.355 ± 0.0005 Å |
| α | 90° |
| β | 107.893 ± 0.001° |
| γ | 90° |
| Cell volume | 2234.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0905 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1575 |
| Weighted residual factors for all reflections included in the refinement | 0.1784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237254 (current) | 2019-11-24 | cif/ Adding structures of 1554463, 1554464, 1554465, 1554466 via cif-deposit CGI script. |
1554466.cif |
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Users of the data should acknowledge the original authors of the
structural data.