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Information card for entry 1555251
Preview
| Coordinates | 1555251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 O S |
|---|---|
| Calculated formula | C18 H16 O S |
| SMILES | S(C1c2ccc(cc2C(=O)C=1c1ccc(cc1)C)C)C |
| Title of publication | MeOTf-Induced Carboannulation of Isothiocyanates and Aryl Alkynes with C═S Bond Cleavage: Access to Indenones. |
| Authors of publication | Zhao, Peng; Liu, Yu; Xi, Chanjuan |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 17 |
| Pages of publication | 4388 - 4391 |
| a | 5.3543 ± 0.0011 Å |
| b | 15.615 ± 0.003 Å |
| c | 17.226 ± 0.003 Å |
| α | 90° |
| β | 93.57 ± 0.03° |
| γ | 90° |
| Cell volume | 1437.4 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0457 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555251.cif |
| 238425 | 2019-11-24 | cif/ Adding structures of 1555251 via cif-deposit CGI script. |
1555251.cif |
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Users of the data should acknowledge the original authors of the
structural data.