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Information card for entry 4133924
Preview
| Coordinates | 4133924.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H38 B Cl3 O5 |
|---|---|
| Calculated formula | C32 H38 B Cl3 O5 |
| SMILES | ClC(Cl)Cl.O1C(C)(C(OB1c1ccc(C(=O)Oc2cc3c([C@@H]4[C@H]([C@H]5[C@](C(=O)CC5)(C)CC4)CC3)cc2)cc1)(C)C)C |
| Title of publication | Visible Light-Induced Borylation of C-O, C-N, and C-X Bonds. |
| Authors of publication | Jin, Shengfei; Dang, Hang T.; Haug, Graham C.; He, Ru; Nguyen, Viet D.; Nguyen, Vu T.; Arman, Hadi D.; Schanze, Kirk S.; Larionov, Oleg V. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 3 |
| Pages of publication | 1603 - 1613 |
| a | 9.4219 ± 0.0003 Å |
| b | 11.3625 ± 0.0003 Å |
| c | 16.4678 ± 0.0004 Å |
| α | 104.315 ± 0.002° |
| β | 92.465 ± 0.002° |
| γ | 114.483 ± 0.003° |
| Cell volume | 1533.34 ± 0.09 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133924.cif |
| 247535 | 2020-02-04 | cif/ Updating files of 4133912, 4133913, 4133914, 4133915, 4133916, 4133917, 4133918, 4133919, 4133920, 4133921, 4133922, 4133923, 4133924, 4133925, 4133926, 4133927, 4133928, 4133929, 4133930, 4133931, 4133932, 4133933 Original log message: Adding full bibliography for 4133912--4133933.cif. |
4133924.cif |
| 246692 | 2020-01-11 | cif/ Adding structures of 4133924 via cif-deposit CGI script. |
4133924.cif |
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Users of the data should acknowledge the original authors of the
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