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Information card for entry 7228541
Preview
| Coordinates | 7228541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H32 N2 O4 S |
|---|---|
| Calculated formula | C30 H32 N2 O4 S |
| SMILES | S(=O)(=O)(c1ccc(C)cc1)N1C[C@H]2[C@@]([C@H]1c1ccccc1)(C(=O)N(C2=O)CCCC)Cc1ccccc1.S(=O)(=O)(c1ccc(C)cc1)N1C[C@@H]2[C@]([C@@H]1c1ccccc1)(C(=O)N(C2=O)CCCC)Cc1ccccc1 |
| Title of publication | A multicomponent bicyclization reaction of isocyanide, allenoate, imine and water to synthesize pyrrolidine-fused rings |
| Authors of publication | Jiang, Hui; Tian, Yaming; Tian, Lumin; Li, Jian |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 51 |
| Pages of publication | 32300 |
| a | 8.337 ± 0.009 Å |
| b | 26.49 ± 0.03 Å |
| c | 12.243 ± 0.014 Å |
| α | 90° |
| β | 101.24 ± 0.014° |
| γ | 90° |
| Cell volume | 2652 ± 5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0779 |
| Weighted residual factors for significantly intense reflections | 0.198 |
| Weighted residual factors for all reflections included in the refinement | 0.2284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228541.cif |
| 198134 | 2017-06-24 | cif/ Adding structures of 7228541 via cif-deposit CGI script. |
7228541.cif |
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Users of the data should acknowledge the original authors of the
structural data.