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Information card for entry 1557906
Preview
| Coordinates | 1557906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H39 N3 O2 |
|---|---|
| Calculated formula | C31 H39 N3 O2 |
| SMILES | O=C(N(C(C)C)C(C)C)C12[C@@H]3C4([C@H]1[C@@H]1C2[C@H]3C41C(=O)N(C(C)C)C(C)C)c1nccc2ccccc12 |
| Title of publication | Programmable synthesis of multiply arylated cubanes through C–H metalation and arylation |
| Authors of publication | Okude, Ryo; Mori, Genki; Yagi, Akiko; Itami, Kenichiro |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 29 |
| Pages of publication | 7672 - 7675 |
| a | 8.974 ± 0.0002 Å |
| b | 11.737 ± 0.0003 Å |
| c | 14.0121 ± 0.0003 Å |
| α | 113.955 ± 0.002° |
| β | 97.7538 ± 0.0017° |
| γ | 91.349 ± 0.002° |
| Cell volume | 1331.4 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1557906.cif |
| 257279 | 2020-10-06 | cif/ Updating files of 1557900, 1557901, 1557902, 1557903, 1557904, 1557905, 1557906, 1557907 Original log message: Adding full bibliography for 1557900--1557907.cif. |
1557906.cif |
| 254934 | 2020-08-06 | cif/ Updating files of 1557900, 1557901, 1557902, 1557903, 1557904, 1557905, 1557906, 1557907 Original log message: Adding full bibliography for 1557900--1557907.cif. |
1557906.cif |
| 251163 | 2020-04-25 | cif/ Adding structures of 1557900, 1557901, 1557902, 1557903, 1557904, 1557905, 1557906, 1557907 via cif-deposit CGI script. |
1557906.cif |
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Users of the data should acknowledge the original authors of the
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