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Information card for entry 1554366
Preview
| Coordinates | 1554366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(methylsulfonyl)-8-phenyl-2,8-dihydroindeno[1,2-c]pyrrole |
|---|---|
| Formula | C18 H15 N O2 S |
| Calculated formula | C18 H15 N O2 S |
| SMILES | S(=O)(=O)(n1cc2c(c3c(C2c2ccccc2)cccc3)c1)C |
| Title of publication | Gold-catalyzed cascade cyclization of N-propargyl ynamides: rapid access to functionalized indeno[1,2-c]pyrroles |
| Authors of publication | Shen, Wen-Bo; Zhou, Bo; Zhang, Zhi-Xin; Yuan, Han; Fang, Wei; Ye, Long-Wu |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 16 |
| Pages of publication | 2468 |
| a | 18.6922 ± 0.0009 Å |
| b | 5.447 ± 0.0003 Å |
| c | 14.5323 ± 0.0007 Å |
| α | 90° |
| β | 92.936 ± 0.004° |
| γ | 90° |
| Cell volume | 1477.68 ± 0.13 Å3 |
| Cell temperature | 99.9 ± 0.2 K |
| Ambient diffraction temperature | 99.9 ± 0.2 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1198 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1554366.cif |
| 237160 | 2019-11-24 | cif/ Adding structures of 1554366 via cif-deposit CGI script. |
1554366.cif |
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Users of the data should acknowledge the original authors of the
structural data.