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Information card for entry 1555195
Preview
| Coordinates | 1555195.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H29 N3 O3 S |
|---|---|
| Calculated formula | C31 H29 N3 O3 S |
| SMILES | S(=O)(=O)(NC1=NC(C(=O)N1c1ccc(cc1)C)(Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)C |
| Title of publication | Pd-Catalyzed multicomponent reaction of sulfonyl azides, primary amines and methyl α-isocyanoacetates: highly efficient synthesis of tetrasubstituted imidazolone derivatives |
| Authors of publication | Wang, Fei; Xu, Pei; Liu, Bei-Bei; Wang, Shun-Yi; Ji, Shun-Jun |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 22 |
| Pages of publication | 3754 |
| a | 9.8054 ± 0.0005 Å |
| b | 11.1916 ± 0.0005 Å |
| c | 13.8588 ± 0.0006 Å |
| α | 102.001 ± 0.002° |
| β | 100.882 ± 0.001° |
| γ | 107.337 ± 0.001° |
| Cell volume | 1367.85 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.1029 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1392 |
| Weighted residual factors for all reflections included in the refinement | 0.1555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238382 (current) | 2019-11-24 | cif/ Adding structures of 1555195 via cif-deposit CGI script. |
1555195.cif |
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Users of the data should acknowledge the original authors of the
structural data.