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Information card for entry 1573075
Preview
| Coordinates | 1573075.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (4-benzoyl-11-bromo-3-phenyl-3,4-dihydro-2H-1,3-methanopyridazino[6,1-a]isoquinolin-1(11bH)-yl)(1-methyl-1H-imidazol-2-yl)methanone |
|---|---|
| Formula | C31 H25 Br N4 O2 |
| Calculated formula | C31 H26 Br N4 O2 |
| SMILES | Brc1c2C3N(N(C4(CC3(C4)C(=O)c3n(ccn3)C)c3ccccc3)C(=O)c3ccccc3)C=Cc2ccc1 |
| 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 | 9.8157 ± 0.0002 Å |
| b | 11.2682 ± 0.0003 Å |
| c | 14.0489 ± 0.0004 Å |
| α | 102.996 ± 0.001° |
| β | 101.657 ± 0.001° |
| γ | 114.452 ± 0.001° |
| Cell volume | 1299.74 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0252 |
| Residual factor for significantly intense reflections | 0.0242 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.0626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54178 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. |
1573075.cif |
| 295839 | 2024-11-09 | cif/ Adding structures of 1573075, 1573076 via cif-deposit CGI script. |
1573075.cif |
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Users of the data should acknowledge the original authors of the
structural data.