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Information card for entry 1549143
Preview
| Coordinates | 1549143.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H39 B N2 |
|---|---|
| Calculated formula | C34 H39 B N2 |
| SMILES | n1c2C=C[C@@H]3C(=CC=C(N(C)C)[C@@H]3c2ccc1C)B(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.n1c2C=C[C@H]3C(=CC=C(N(C)C)[C@H]3c2ccc1C)B(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C |
| Title of publication | Stabilising fleeting intermediates of stilbene photocyclization with amino-borane functionalisation: the rare isolation of persistent dihydrophenanthrenes and their [1,5] H-shift isomers. |
| Authors of publication | Shi, Yong-Gang; Mellerup, Soren K.; Yuan, Kang; Hu, Guo-Fei; Sauriol, Francoise; Peng, Tai; Wang, Nan; Chen, Pangkuan; Wang, Suning |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 15 |
| Pages of publication | 3844 - 3855 |
| a | 10.294 ± 0.003 Å |
| b | 11.896 ± 0.004 Å |
| c | 13.128 ± 0.005 Å |
| α | 66.239 ± 0.011° |
| β | 88.621 ± 0.011° |
| γ | 75.243 ± 0.012° |
| Cell volume | 1417.2 ± 0.8 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.1333 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for significantly intense reflections | 0.1647 |
| Weighted residual factors for all reflections included in the refinement | 0.2045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549143.cif |
| 228811 | 2019-11-17 | cif/ Updating files of 1549141, 1549142, 1549143, 1549144, 1549145, 1549146, 1549147, 1549148, 1549149, 1549150, 1549151, 1549152 Original log message: Adding full bibliography for 1549141--1549152.cif. |
1549143.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1549143.cif |
| 207136 | 2018-03-28 | cif/ Adding structures of 1549141, 1549142, 1549143, 1549144, 1549145, 1549146, 1549147, 1549148, 1549149, 1549150, 1549151, 1549152 via cif-deposit CGI script. |
1549143.cif |
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Users of the data should acknowledge the original authors of the
structural data.