Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548110
Preview
| Coordinates | 1548110.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-Allyl-3-(allylsulfinyl)-1H-indole |
|---|---|
| Formula | C14 H15 N O S |
| Calculated formula | C14 H15 N O S |
| SMILES | S(=O)(c1c2c([nH]c1CC=C)cccc2)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 | 17.7719 ± 0.0016 Å |
| b | 8.1203 ± 0.0007 Å |
| c | 19.0328 ± 0.0019 Å |
| α | 90° |
| β | 110.633 ± 0.011° |
| γ | 90° |
| Cell volume | 2570.5 ± 0.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1032 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
1548110.cif |
| 228873 | 2019-11-17 | cif/ Updating files of 1548110, 1548111 Original log message: Adding full bibliography for 1548110--1548111.cif. |
1548110.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1548110.cif |
| 203314 | 2017-11-18 | cif/ Adding structures of 1548110, 1548111 via cif-deposit CGI script. |
1548110.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.