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Information card for entry 4126578
Preview
| Coordinates | 4126578.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H23 N O3 S |
|---|---|
| Calculated formula | C21 H23 N O3 S |
| Title of publication | Sequential Visible-Light Photoactivation and Palladium Catalysis Enabling Enantioselective [4+2] Cycloadditions. |
| Authors of publication | Li, Miao-Miao; Wei, Yi; Liu, Jie; Chen, Hong-Wei; Lu, Liang-Qiu; Xiao, Wen-Jing |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 10.0178 ± 0.0003 Å |
| b | 12.0591 ± 0.0003 Å |
| c | 32.58 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3935.85 ± 0.18 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126578.cif |
| 201922 | 2017-10-12 | cif/ Adding structures of 4126578 via cif-deposit CGI script. |
4126578.cif |
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Users of the data should acknowledge the original authors of the
structural data.