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Information card for entry 1573076
Preview
| Coordinates | 1573076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (R)-(9-bromo-1-(1-methyl-1H-imidazole-2-carbonyl)-3-phenyl-1,2,3,11b-tetrahydro-4H-1,3-methanopyridazino[6,1-a]isoquinolin-4-yl)(4-(trifluoromethyl)phenyl)methanone |
|---|---|
| Formula | C32 H24 Br F3 N4 O2 |
| Calculated formula | C32 H24 Br F3 N4 O2 |
| SMILES | Brc1ccc2[C@H]3N(N(C4(CC3(C(=O)c3nccn3C)C4)c3ccccc3)C(=O)c3ccc(cc3)C(F)(F)F)C=Cc2c1 |
| Title of publication | Enantioselective dearomative formal (3+3) cycloadditions of bicyclobutanes with aromatic azomethine imines: access to fused 2,3-diazabicyclo[3.1.1]heptanes. |
| Authors of publication | Yang, Xue-Chun; Wu, Feng; Wu, Wen-Biao; Zhang, Xu; Feng, Jian-Jun |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 46 |
| Pages of publication | 19488 - 19495 |
| a | 10.8729 ± 0.0002 Å |
| b | 12.8772 ± 0.0001 Å |
| c | 10.9786 ± 0.0002 Å |
| α | 90° |
| β | 112.161 ± 0.002° |
| γ | 90° |
| Cell volume | 1423.59 ± 0.04 Å3 |
| Cell temperature | 172.99 ± 0.1 K |
| Ambient diffraction temperature | 172.99 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296422 (current) | 2024-12-06 | cif/ Updating files of 1573075, 1573076 Original log message: Adding full bibliography for 1573075--1573076.cif. |
1573076.cif |
| 295839 | 2024-11-09 | cif/ Adding structures of 1573075, 1573076 via cif-deposit CGI script. |
1573076.cif |
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Users of the data should acknowledge the original authors of the
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