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Information card for entry 1544978
Preview
| Coordinates | 1544978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H26 N2 O2 S |
|---|---|
| Calculated formula | C29 H26 N2 O2 S |
| SMILES | S(=O)(=O)(/N=C\1N(C2=CC=CC=C[C@H]2[C@@H]1c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C.S(=O)(=O)(/N=C\1N(C2=CC=CC=C[C@@H]2[C@H]1c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C |
| Title of publication | Rh(II) Catalyzed High Order Cycloadditions of 8-Azaheptafulvenes with N-Sulfonyl 1,2,3-Triazloes or α-Oxo Diazocompounds. |
| Authors of publication | Chen, Wei; Bai, Ya-Li; Luo, Yong-Chun; Xu, Peng-Fei |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 2 |
| Pages of publication | 364 - 367 |
| a | 9.6591 ± 0.0007 Å |
| b | 15.8903 ± 0.0012 Å |
| c | 16.1514 ± 0.0012 Å |
| α | 90° |
| β | 91.983 ± 0.007° |
| γ | 90° |
| Cell volume | 2477.5 ± 0.3 Å3 |
| Cell temperature | 290.83 ± 0.1 K |
| Ambient diffraction temperature | 290.83 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1318 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1251 |
| Weighted residual factors for all reflections included in the refinement | 0.1689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation probe | x-ray |
| 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. |
1544978.cif |
| 191379 | 2017-02-04 | cif/ Updating files of 1544978 Original log message: Adding full bibliography for 1544978.cif. |
1544978.cif |
| 189778 | 2017-01-04 | cif/ Adding structures of 1544978 via cif-deposit CGI script. |
1544978.cif |
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Users of the data should acknowledge the original authors of the
structural data.