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Information card for entry 1504588
Preview
| Coordinates | 1504588.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H24 Br N O3 S |
|---|---|
| Calculated formula | C17 H24 Br N O3 S |
| SMILES | Brc1cc([C@@H](NS(=O)C(C)(C)C)CC=C)c(cc1)C(=O)OCC |
| Title of publication | Remarkable salt effect on In-mediated allylation of N-tert-butanesulfinyl imines in aqueous media: highly practical asymmetric synthesis of chiral homoallylic amines and isoindolinones. |
| Authors of publication | Sun, Xing-Wen; Liu, Min; Xu, Ming-Hua; Lin, Guo-Qiang |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 1259 - 1262 |
| a | 8.9648 ± 0.001 Å |
| b | 9.3633 ± 0.0011 Å |
| c | 24.021 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2016.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1008 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504588.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504588.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504588.cif |
| 42201 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504588 via cif-deposit CGI script. |
1504588.cif |
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Users of the data should acknowledge the original authors of the
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