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Information card for entry 7229465
Preview
| Coordinates | 7229465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (E)-3-benzylidene-2-(2-oxopropyl)pyrrolidin-1-ium chloride |
|---|---|
| Chemical name | (E)-3-benzylidene-2-(2-oxopropyl)pyrrolidin-1-ium chloride |
| Formula | C14 H17 Br Cl N O |
| Calculated formula | C14 H17 Br Cl N O |
| SMILES | Brc1ccc(/C=C/2CC[NH2+]C2CC(=O)C)cc1.[Cl-] |
| Title of publication | Tandem intramolecular cyclisation/1,3-aryl shift in N-(4,4-diethoxybutyl)-1-arylmethanimines (Kazan reaction): synthesis of 3-benzylidene-1-pyrrolines |
| Authors of publication | Smolobochkin, A. V.; Gazizov, A. S.; Melyashova, A. S.; Voronina, J. K.; Strelnik, A. G.; Vatsadze, S. Z.; Burilov, A. R.; Pudovik, M. A.; Fedorova, O. A.; Sinyashin, O. G. |
| Journal of publication | RSC Advances |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 80 |
| Pages of publication | 50955 |
| a | 5.038 ± 0.002 Å |
| b | 24.005 ± 0.011 Å |
| c | 12.287 ± 0.006 Å |
| α | 90° |
| β | 99.804 ± 0.006° |
| γ | 90° |
| Cell volume | 1464.3 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0578 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0628 |
| Weighted residual factors for all reflections included in the refinement | 0.0647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.893 |
| 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. |
7229465.cif |
| 202514 | 2017-11-02 | cif/ Adding structures of 7229463, 7229464, 7229465, 7229466 via cif-deposit CGI script. |
7229465.cif |
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Users of the data should acknowledge the original authors of the
structural data.