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Information card for entry 1548111
Preview
| Coordinates | 1548111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-Allyl-3-(allylsulfinyl)-1-methyl-1H-indole |
|---|---|
| Formula | C15 H17 N O S |
| Calculated formula | C15 H17 N O S |
| SMILES | S(=O)(c1c(n(c2c1cccc2)C)CC=C)CC=C |
| Title of publication | Dual vicinal functionalisation of heterocycles <i>via</i> an interrupted Pummerer coupling/[3,3]-sigmatropic rearrangement cascade. |
| Authors of publication | Šiaučiulis, Mindaugas; Sapmaz, Selma; Pulis, Alexander P.; Procter, David J. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 3 |
| Pages of publication | 754 - 759 |
| a | 8.2973 ± 0.0005 Å |
| b | 9.132 ± 0.0006 Å |
| c | 9.7066 ± 0.0005 Å |
| α | 104.937 ± 0.005° |
| β | 100.291 ± 0.005° |
| γ | 100.461 ± 0.005° |
| Cell volume | 678.86 ± 0.08 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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 |
|---|---|---|---|
| 228873 (current) | 2019-11-17 | cif/ Updating files of 1548110, 1548111 Original log message: Adding full bibliography for 1548110--1548111.cif. |
1548111.cif |
| 203314 | 2017-11-18 | cif/ Adding structures of 1548110, 1548111 via cif-deposit CGI script. |
1548111.cif |
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Users of the data should acknowledge the original authors of the
structural data.