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Information card for entry 4031129
Preview
| Coordinates | 4031129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H19 B N4 O5 |
|---|---|
| Calculated formula | C9 H19 B N4 O5 |
| SMILES | [B]12(ON3C4(N(O2)C2(N(O1)C3(C[NH+](C4)C2)C)C)C)O.O |
| Title of publication | Synthesis of B,O,N-Doped Adamantanes and Diamantanes by Condensation of Oximes with Boronic Acids. |
| Authors of publication | Golovanov, Ivan S.; Sukhorukov, Alexey Yu; Nelyubina, Yulia V.; Khomutova, Yulia A.; Ioffe, Sema L.; Tartakovsky, Vladimir A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 13 |
| Pages of publication | 6728 - 6736 |
| a | 8.5697 ± 0.0017 Å |
| b | 14.922 ± 0.003 Å |
| c | 9.629 ± 0.003 Å |
| α | 90° |
| β | 96.435 ± 0.003° |
| γ | 90° |
| Cell volume | 1223.6 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1409 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031129.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031129.cif |
| 140143 | 2015-07-05 | cif/ Updating files of 4031129, 4031130, 4031131 Original log message: Adding full bibliography for 4031129--4031131.cif. |
4031129.cif |
| 139301 | 2015-06-18 | cif/ Adding structures of 4031129 via cif-deposit CGI script. |
4031129.cif |
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Users of the data should acknowledge the original authors of the
structural data.