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Information card for entry 4106500
Preview
| Coordinates | 4106500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | YS-11-04 |
|---|---|
| Chemical name | trans-3,4-dibenzoyl-tosylpyrrolidine |
| Formula | C25 H23 N O4 S |
| Calculated formula | C25 H23 N O4 S |
| SMILES | S(=O)(=O)(c1ccc(cc1)C)N1C[C@H](C(=O)c2ccccc2)[C@H](C1)C(=O)c1ccccc1.S(=O)(=O)(c1ccc(cc1)C)N1C[C@@H](C(=O)c2ccccc2)[C@@H](C1)C(=O)c1ccccc1 |
| Title of publication | Integrated Electrochemical-Chemical Oxidation Mediated by Alkoxysulfonium Ions |
| Authors of publication | Yosuke Ashikari; Toshiki Nokami; Jun-ichi Yoshida |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 11840 - 11843 |
| a | 12.9378 ± 0.0008 Å |
| b | 8.0214 ± 0.0006 Å |
| c | 20.4472 ± 0.0011 Å |
| α | 90° |
| β | 96.7134 ± 0.0018° |
| γ | 90° |
| Cell volume | 2107.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0428 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106500.cif |
| 178811 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65. |
4106500.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106500.cif |
| 53302 | 2012-04-19 | cif/ Adding structures of 4106500 via cif-deposit CGI script. |
4106500.cif |
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Users of the data should acknowledge the original authors of the
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