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Information card for entry 4034798
Preview
| Coordinates | 4034798.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 N O2 S |
|---|---|
| Calculated formula | C16 H13 N O2 S |
| SMILES | s1c(C(=O)CCCC(=O)c2ccc(C#N)cc2)ccc1 |
| Title of publication | Intermolecular Oxidative Radical Addition to Aromatic Aldehydes: Direct Access to 1,4- and 1,5-Diketones via Silver-Catalyzed Ring-Opening Acylation of Cyclopropanols and Cyclobutanols. |
| Authors of publication | Che, Chao; Qian, Zhaosheng; Wu, Mingchang; Zhao, Ying; Zhu, Gangguo |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 10 |
| Pages of publication | 5665 - 5673 |
| a | 14.755 ± 0.002 Å |
| b | 6.0419 ± 0.0007 Å |
| c | 16.653 ± 0.002 Å |
| α | 90° |
| β | 105.827 ± 0.01° |
| γ | 90° |
| Cell volume | 1428.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0874 |
| Weighted residual factors for significantly intense reflections | 0.1472 |
| Weighted residual factors for all reflections included in the refinement | 0.1776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| 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. |
4034798.cif |
| 226317 | 2019-11-11 | cif/ Adding structures of 4034798 via cif-deposit CGI script. |
4034798.cif |
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Users of the data should acknowledge the original authors of the
structural data.