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Information card for entry 4027411
Preview
| Coordinates | 4027411.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 Br N O3 S |
|---|---|
| Calculated formula | C20 H22 Br N O3 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N1C(=O)C(C)(C)[C@@H](C1)[C@H](Br)c1ccccc1.Cc1ccc(cc1)S(=O)(=O)N1C(=O)C(C)(C)[C@H](C1)[C@@H](Br)c1ccccc1 |
| Title of publication | Atom-Transfer Cyclization with CuSO4/KBH4: A Formal "Activators Generated by Electron Transfer" Process Also Applicable to Atom-Transfer Polymerization |
| Authors of publication | Andrew J. Clark; Alana E. C. Collis; David J. Fox; Lauren L. Halliwell; Natalie James; Rachel K. O'Reilly; Hemal Parekh; Andrew Ross; Andrew B. Sellars; Helen Willcock; Paul Wilson |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 6778 - 6788 |
| a | 20.9783 ± 0.001 Å |
| b | 7.8705 ± 0.0004 Å |
| c | 11.662 ± 0.0005 Å |
| α | 90° |
| β | 91.72° |
| γ | 90° |
| Cell volume | 1924.64 ± 0.16 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0933 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1395 |
| Weighted residual factors for all reflections included in the refinement | 0.1547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027411.cif |
| 178453 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74. |
4027411.cif |
| 81493 | 2013-04-15 | cif/ Adding structures of 4027411 via cif-deposit CGI script. |
4027411.cif |
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Users of the data should acknowledge the original authors of the
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