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Information card for entry 1557902
Preview
| Coordinates | 1557902.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H42 N2 O2 |
|---|---|
| Calculated formula | C34 H42 N2 O2 |
| SMILES | O=C(N(C(C)C)C(C)C)C12C3([C@H]4[C@@H]1C1[C@@H]2[C@@H]3C41C(=O)N(C(C)C)C(C)C)c1ccc(cc1)c1ccccc1.O=C(N(C(C)C)C(C)C)C12C3([C@@H]4[C@H]1C1[C@H]2[C@H]3C41C(=O)N(C(C)C)C(C)C)c1ccc(cc1)c1ccccc1 |
| 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 | 13.5226 ± 0.0005 Å |
| b | 14.169 ± 0.0005 Å |
| c | 17.1029 ± 0.0005 Å |
| α | 103.45 ± 0.003° |
| β | 107.34 ± 0.003° |
| γ | 103.234 ± 0.003° |
| Cell volume | 2881 ± 0.2 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 | 0.1427 |
| Residual factor for significantly intense reflections | 0.0768 |
| Weighted residual factors for significantly intense reflections | 0.1775 |
| Weighted residual factors for all reflections included in the refinement | 0.2124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275434 (current) | 2022-05-16 | cif/1 Fixing some Z values and formulae |
1557902.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. |
1557902.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. |
1557902.cif |
| 251163 | 2020-04-25 | cif/ Adding structures of 1557900, 1557901, 1557902, 1557903, 1557904, 1557905, 1557906, 1557907 via cif-deposit CGI script. |
1557902.cif |
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Users of the data should acknowledge the original authors of the
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