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Information card for entry 4518897
Preview
| Coordinates | 4518897.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H38 N4 O9 |
|---|---|
| Calculated formula | C36 H38 N4 O9 |
| SMILES | O=C(N[C@@H](C(=O)OC)c1ccccc1)[C@@]12COC[C@]32N2N(C(=O)N(C2=O)c2ccccc2)[C@@](C2=C3COC2)(c2ccccc2)C1.OC.OC |
| Title of publication | Highly Enantioselective [2+2+2] Cycloaddition of Enediynes Enabled by Cobalt/Organophotoredox Cooperative Catalysis |
| Authors of publication | Yasui, Takeshi; Tatsumi, Rine; Yamamoto, Yoshihiko |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Pages of publication | 9479 - 9484 |
| a | 10.9971 ± 0.0002 Å |
| b | 12.8967 ± 0.0003 Å |
| c | 23.2972 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3304.16 ± 0.12 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| 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 | 0.0439 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267563 (current) | 2021-07-16 | cif/ Adding structures of 4518897 via cif-deposit CGI script. |
4518897.cif |
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Users of the data should acknowledge the original authors of the
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