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Information card for entry 7242854
Preview
| Coordinates | 7242854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 Br N O3 S |
|---|---|
| Calculated formula | C21 H20 Br N O3 S |
| SMILES | Br[C@@H]1[C@@H]2N([C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S2)C1=O |
| Title of publication | A systematic investigation on the impact of the level of oxidation at sulfur and the configuration of R/S-sulfoxide on the solid structure |
| Authors of publication | Zhou, Yanan; Ma, Hongzhi; Yang, Zhongxing; Wu, Chengjun; Sun, Tiemin |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 23 |
| Pages of publication | 4181 - 4193 |
| a | 5.9222 ± 0.0017 Å |
| b | 13.176 ± 0.004 Å |
| c | 26.122 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2038.3 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0737 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242854.cif |
| 267128 | 2021-07-05 | cif/ Updating files of 7242854, 7242855, 7242856, 7242857 Original log message: Adding full bibliography for 7242854--7242857.cif. |
7242854.cif |
| 265231 | 2021-05-15 | cif/ Adding structures of 7242854, 7242855, 7242856, 7242857 via cif-deposit CGI script. |
7242854.cif |
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Users of the data should acknowledge the original authors of the
structural data.