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Information card for entry 4032376
Preview
| Coordinates | 4032376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H19 N O |
|---|---|
| Calculated formula | C25 H19 N O |
| SMILES | C1(C=CC(=O)C1(c1ccccc1)c1ccccc1)c1c2ccccc2[nH]c1 |
| Title of publication | Catalyst-Controlled Chemodivergent Modification of Indoles with 2-Furylcarbinols: Piancatelli Reaction vs Cross-Dehydrative Coupling Reaction. |
| Authors of publication | Xu, Jianfeng; Luo, Yi; Xu, Huaping; Chen, Zhengkai; Miao, Maozhong; Ren, Hongjun |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 7 |
| Pages of publication | 3561 - 3570 |
| a | 11.1054 ± 0.0005 Å |
| b | 12.9232 ± 0.0007 Å |
| c | 14.2178 ± 0.0009 Å |
| α | 107.242 ± 0.002° |
| β | 100.964 ± 0.001° |
| γ | 98.286 ± 0.002° |
| Cell volume | 1868.98 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0926 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032376.cif |
| 196156 | 2017-05-05 | cif/ Updating files of 4032376 Original log message: Adding full bibliography for 4032376.cif. |
4032376.cif |
| 194134 | 2017-03-10 | cif/ Adding structures of 4032376 via cif-deposit CGI script. |
4032376.cif |
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Users of the data should acknowledge the original authors of the
structural data.