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Information card for entry 7151963
Preview
| Coordinates | 7151963.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H27 Br N2 O2 S |
|---|---|
| Calculated formula | C27 H27 Br N2 O2 S |
| SMILES | Brc1cc2[C@@]3(C(=O)N(c2cc1)CCC)[C@@H](c1cccs1)N(c1ccc(cc1)OC)[C@H](C3)C=C.Brc1cc2[C@]3(C(=O)N(c2cc1)CCC)[C@H](c1cccs1)N(c1ccc(cc1)OC)[C@@H](C3)C=C |
| Title of publication | Exploiting Sm(ii) and Sm(iii) in SmI(2)-initiated reaction cascades: application in a tag removal-cyclisation approach to spirooxindole scaffolds. |
| Authors of publication | Coote, Susannah C.; Quenum, Seidjolo; Procter, David J. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 14 |
| Pages of publication | 5104 - 5108 |
| a | 13.9702 ± 0.0009 Å |
| b | 9.4045 ± 0.0006 Å |
| c | 18.4052 ± 0.0012 Å |
| α | 90° |
| β | 94.432 ± 0.001° |
| γ | 90° |
| Cell volume | 2410.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0533 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0772 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| 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. |
7151963.cif |
| 180305 | 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 7/15/19. |
7151963.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151963.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151963.cif |
| 23759 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7151961, 7151962, 7151963, 7151964, 7151965 via cif-deposit CGI script. |
7151963.cif |
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