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Information card for entry 1549149
Preview
| Coordinates | 1549149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H38 B N |
|---|---|
| Calculated formula | C34 H38 B N |
| SMILES | B(c1ccc(N(C)C)cc1/C=C/c1ccccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| 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 | 7.868 ± 0.002 Å |
| b | 12.043 ± 0.004 Å |
| c | 16.695 ± 0.005 Å |
| α | 69.575 ± 0.008° |
| β | 77.359 ± 0.008° |
| γ | 76.219 ± 0.009° |
| Cell volume | 1423.7 ± 0.7 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 | 0.2064 |
| Residual factor for significantly intense reflections | 0.09 |
| Weighted residual factors for significantly intense reflections | 0.1975 |
| Weighted residual factors for all reflections included in the refinement | 0.238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
1549149.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. |
1549149.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. |
1549149.cif |
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Users of the data should acknowledge the original authors of the
structural data.