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Information card for entry 4130801
Preview
| Coordinates | 4130801.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 O3 S |
|---|---|
| Calculated formula | C18 H18 O3 S |
| SMILES | S(c1c(OCC(=O)O)c(ccc1)CC=C)c1ccc(cc1)C |
| Title of publication | Aryne 1,2,3-Trifunctionalization with Aryl Allyl Sulfoxides. |
| Authors of publication | Li, Yuanyuan; Qiu, Dachuan; Gu, Rongrong; Wang, Junli; Shi, Jiarong; Li, Yang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 34 |
| Pages of publication | 10814 - 10817 |
| a | 6.1119 ± 0.0003 Å |
| b | 10.41 ± 0.0011 Å |
| c | 13.6296 ± 0.0015 Å |
| α | 76.812 ± 0.009° |
| β | 81.978 ± 0.007° |
| γ | 82.825 ± 0.007° |
| Cell volume | 832.15 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0817 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1335 |
| Weighted residual factors for all reflections included in the refinement | 0.1576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130801.cif |
| 241166 | 2019-11-25 | cif/ Adding structures of 4130801 via cif-deposit CGI script. |
4130801.cif |
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Users of the data should acknowledge the original authors of the
structural data.