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Information card for entry 7121271
Preview
| Coordinates | 7121271.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H21 Br N2 O |
|---|---|
| Calculated formula | C23 H21 Br N2 O |
| SMILES | Brc1ccc(cc1)C1C[C@@H]2[C@@H](C=CC2=C(C)C)N(C(=O)c2ccccc2)N=1 |
| Title of publication | Catalytic asymmetric inverse electron demand Diels-Alder reaction of fulvenes with azoalkenes. |
| Authors of publication | Wei, Liang; Zhu, Qiao; Song, Zhi-Min; Liu, Kang; Wang, Chun-Jiang |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 20 |
| Pages of publication | 2506 - 2509 |
| a | 5.955 ± 0.0014 Å |
| b | 18.08 ± 0.004 Å |
| c | 18.63 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2005.8 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0971 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121271.cif |
| 228350 | 2019-11-17 | cif/ Updating files of 7121271 Original log message: Adding full bibliography for 7121271.cif. |
7121271.cif |
| 206379 | 2018-02-13 | cif/ Adding structures of 7121271 via cif-deposit CGI script. |
7121271.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.