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Information card for entry 4514689
Preview
| Coordinates | 4514689.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 F3 N O5 S |
|---|---|
| Calculated formula | C21 H20 F3 N O5 S |
| SMILES | S(=O)(=O)(Oc1c(c2c([nH]cc2C)C(=O)OC(C)(C)C)c2c(cc1)cccc2)C(F)(F)F |
| Title of publication | Asymmetric Barton–Zard Reaction To Access 3-Pyrrole-Containing Axially Chiral Skeletons |
| Authors of publication | He, Xiao-Long; Zhao, Hui-Ru; Song, Xue; Jiang, Bo; Du, Wei; Chen, Ying-Chun |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 4374 |
| a | 9.0328 ± 0.0003 Å |
| b | 9.506 ± 0.0003 Å |
| c | 13.9771 ± 0.0003 Å |
| α | 90.165 ± 0.002° |
| β | 95.249 ± 0.002° |
| γ | 115.51 ± 0.003° |
| Cell volume | 1077.42 ± 0.06 Å3 |
| Cell temperature | 140 ± 0.1 K |
| Ambient diffraction temperature | 140 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.1717 |
| Weighted residual factors for all reflections included in the refinement | 0.1746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514689.cif |
| 219866 | 2019-10-28 | cif/ Adding structures of 4514689 via cif-deposit CGI script. |
4514689.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.