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Information card for entry 4125477
Preview
| Coordinates | 4125477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H33 Br N2 O4 S |
|---|---|
| Calculated formula | C32 H33 Br N2 O4 S |
| SMILES | Brc1cccc2N(C(=O)OC(C)(C)C)[C@H]3N(S(=O)(=O)c4ccc(C)cc4)c4c([C@@H]([C@]3(c12)CC=C)C=C)cccc4 |
| Title of publication | Ir-Catalyzed Asymmetric Total Synthesis of (-)-Communesin F. |
| Authors of publication | Liang, Xiao; Zhang, Tian-Yuan; Zeng, Xue-Yi; Zheng, Yu; Wei, Kun; Yang, Yu-Rong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 9 |
| Pages of publication | 3364 - 3367 |
| a | 10.557 ± 0.002 Å |
| b | 11.967 ± 0.002 Å |
| c | 23.185 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2929.1 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0595 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.307 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4125477.cif |
| 194839 | 2017-04-04 | cif/ Updating files of 4125476, 4125477 Original log message: Adding full bibliography for 4125476--4125477.cif. |
4125477.cif |
| 192545 | 2017-03-01 | cif/ Adding structures of 4125477 via cif-deposit CGI script. |
4125477.cif |
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Users of the data should acknowledge the original authors of the
structural data.