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Information card for entry 1554286
Preview
| Coordinates | 1554286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 O |
|---|---|
| Calculated formula | C17 H14 O |
| SMILES | C1(=O)c2ccccc2C(=C1CC)c1ccccc1 |
| Title of publication | Rhodium-catalyzed decarbonylative cycloadditions of 1H-indene-1,2,3-triones and alkynes via direct C–C bond activation: divergent synthesis of indenones and quinones |
| Authors of publication | Guo, Weijie; Wu, Shutao; Wang, Tao; Xie, Qingxiao; Duan, Yulian; Luo, Siyuan; Wang, Jianhui; Yu, Xiaobo |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 1613 |
| a | 8.166 ± 0.004 Å |
| b | 9.066 ± 0.005 Å |
| c | 9.404 ± 0.006 Å |
| α | 85.402 ± 0.019° |
| β | 75.824 ± 0.017° |
| γ | 71.601 ± 0.017° |
| Cell volume | 640.5 ± 0.6 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
1554286.cif |
| 237095 | 2019-11-24 | cif/ Adding structures of 1554285, 1554286, 1554287, 1554288 via cif-deposit CGI script. |
1554286.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.