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Information card for entry 4135620
Preview
| Coordinates | 4135620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H34 N2 O5 S |
|---|---|
| Calculated formula | C42 H34 N2 O5 S |
| SMILES | C1c2c3[C@@]4(c5ccccc5[C@@](c3c3ccccc3c2C(=O)N1S(=O)(=O)c1ccc(cc1)C)(c1ccccc1)O4)c1ccccc1.c12C(=O)N(Cc1c1[C@]3(c4ccccc4[C@](c1c1ccccc21)(c1ccccc1)O3)c1ccccc1)S(=O)(=O)c1ccc(cc1)C.C(=O)N(C)C.C(=O)N(C)C |
| Title of publication | Rh(I)-Catalyzed Carbene Migration/Carbonylation/Cyclization: Straightforward Construction of Fully Substituted Aryne Precursors. |
| Authors of publication | Zhu, Guohao; Gao, Wen-Chao; Jiang, Xuefeng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2021 |
| Journal volume | 143 |
| Journal issue | 3 |
| Pages of publication | 1334 - 1340 |
| a | 10.7433 ± 0.0001 Å |
| b | 45.1666 ± 0.0004 Å |
| c | 21.5283 ± 0.0002 Å |
| α | 90° |
| β | 101.322 ± 0.001° |
| γ | 90° |
| Cell volume | 10243.1 ± 0.17 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0765 |
| Weighted residual factors for significantly intense reflections | 0.177 |
| Weighted residual factors for all reflections included in the refinement | 0.1787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| 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 |
|---|---|---|---|
| 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. |
4135620.cif |
| 301408 | 2025-07-30 | Fixing Z values and formulae |
4135620.cif |
| 261485 | 2021-02-04 | cif/ Adding structures of 4135620 via cif-deposit CGI script. |
4135620.cif |
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Users of the data should acknowledge the original authors of the
structural data.