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Information card for entry 7152757
Preview
| Coordinates | 7152757.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 Br N S2 |
|---|---|
| Calculated formula | C20 H22 Br N S2 |
| SMILES | Brc1cc2c(N=C(SCC)[C@]([C@@H]2SCC)(C)c2ccccc2)cc1.Brc1cc2c(N=C(SCC)[C@@]([C@H]2SCC)(C)c2ccccc2)cc1 |
| Title of publication | 1,5-(H, RO, RS) shift/6π-electrocyclic ring closure tandem processes on N-[(α-heterosubstituted)-2-tolyl]ketenimines: a case study of relative migratory aptitudes and activating effects. |
| Authors of publication | Alajarín, Mateo; Bonillo, Baltasar; Orenes, Raúl-Angel; Ortín, María-Mar; Vidal, Angel |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 48 |
| Pages of publication | 9523 - 9537 |
| a | 8.1013 ± 0.0008 Å |
| b | 14.0953 ± 0.0015 Å |
| c | 17.3131 ± 0.0018 Å |
| α | 76.106 ± 0.002° |
| β | 85.883 ± 0.002° |
| γ | 89.274 ± 0.002° |
| Cell volume | 1914.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0643 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152757.cif |
| 180313 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/27. |
7152757.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152757.cif |
| 71757 | 2013-01-20 | cif/ Adding structures of 7152757 via cif-deposit CGI script. |
7152757.cif |
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Users of the data should acknowledge the original authors of the
structural data.