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Information card for entry 1557640
Preview
| Coordinates | 1557640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H27 Br O3 S2 |
|---|---|
| Calculated formula | C30 H27 Br O3 S2 |
| SMILES | Brc1cc2c(cc1)C(=O)[C@](SSc1ccc3c(cccc3)c1)(C2)C(=O)OC12CC3CC(CC(C1)C3)C2 |
| Title of publication | Steric and stereoscopic disulfide construction for cross-linkage via N-dithiophthalimides |
| Authors of publication | Gao, Wen-Chao; Tian, Jun; Shang, Yu-Zhu; Jiang, Xuefeng |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 15 |
| Pages of publication | 3903 - 3908 |
| a | 23.8898 ± 0.0002 Å |
| b | 6.7617 ± 0.0001 Å |
| c | 24.8099 ± 0.0002 Å |
| α | 90° |
| β | 102.215 ± 0.001° |
| γ | 90° |
| Cell volume | 3916.95 ± 0.08 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557640.cif |
| 257381 | 2020-10-06 | cif/ Updating files of 1557638, 1557639, 1557640 Original log message: Adding full bibliography for 1557638--1557640.cif. |
1557640.cif |
| 251606 | 2020-05-05 | cif/ Updating files of 1557638, 1557639, 1557640 Original log message: Adding full bibliography for 1557638--1557640.cif. |
1557640.cif |
| 249596 | 2020-03-21 | cif/ Adding structures of 1557638, 1557639, 1557640 via cif-deposit CGI script. |
1557640.cif |
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Users of the data should acknowledge the original authors of the
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