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Information card for entry 7157994
Preview
| Coordinates | 7157994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C49 H37 Cl3 F9 N9 S3 |
|---|---|
| Calculated formula | C49 H37 Cl3 F9 N9 S3 |
| Title of publication | NIS-promoted three-component reaction of 3-oxo-3-arylpropanenitriles with arylsulfonyl hydrazides. |
| Authors of publication | Wei, Yueting; Liu, Ping; Liu, Yali; He, Jing; Li, Xuezhen; Li, Shiwu; Zhao, Jixing |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 17 |
| Pages of publication | 3932 - 3939 |
| a | 13.8799 ± 0.0008 Å |
| b | 14.913 ± 0.0008 Å |
| c | 14.9991 ± 0.0007 Å |
| α | 106.397 ± 0.002° |
| β | 108.593 ± 0.002° |
| γ | 108.531 ± 0.002° |
| Cell volume | 2523.1 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.085 |
| Residual factor for significantly intense reflections | 0.0712 |
| Weighted residual factors for significantly intense reflections | 0.1744 |
| Weighted residual factors for all reflections included in the refinement | 0.1828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157994.cif |
| 266156 | 2021-06-05 | cif/ Updating files of 7157992, 7157993, 7157994 Original log message: Adding full bibliography for 7157992--7157994.cif. |
7157994.cif |
| 263427 | 2021-03-30 | cif/ Adding structures of 7157992, 7157993, 7157994 via cif-deposit CGI script. |
7157994.cif |
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Users of the data should acknowledge the original authors of the
structural data.