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Information card for entry 1504595
Preview
| Coordinates | 1504595.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (Sp,Ss)*-4-ethylsulfinyl-[2.2]-paracyclophane |
|---|---|
| Formula | C18 H20 O S |
| Calculated formula | C18 H20 O S |
| SMILES | S(c1cc2ccc1CCc1ccc(cc1)CC2)(=O)CC |
| Title of publication | An efficient and straightforward access to sulfur substituted [2.2]paracyclophanes: application to stereoselective sulfenate salt alkylation. |
| Authors of publication | Lohier, Jean-François; Foucoin, Florian; Jaffrès, Paul-Alain; Garcia, José I; Sopková-de Oliveira Santos, Jana; Perrio, Stéphane; Metzner, Patrick |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 1271 - 1274 |
| a | 15.5982 ± 0.0005 Å |
| b | 8.7362 ± 0.0003 Å |
| c | 11.1429 ± 0.0004 Å |
| α | 90° |
| β | 91.457 ± 0.002° |
| γ | 90° |
| Cell volume | 1517.94 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.116 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1242 |
| Weighted residual factors for all reflections included in the refinement | 0.161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| 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. |
1504595.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. |
1504595.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1504595.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504595.cif |
| 42208 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504595 via cif-deposit CGI script. |
1504595.cif |
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