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Information card for entry 4072622
Preview
| Coordinates | 4072622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,2,4,4-Tetramethyl-5-(toluene-4-sulfonyl)-3,4-dihydro-2H-pyrrole 1-oxide |
|---|---|
| Formula | C15 H21 N O3 S |
| Calculated formula | C15 H21 N O3 S |
| SMILES | S(=O)(=O)(C1=N(=O)C(CC1(C)C)(C)C)c1ccc(cc1)C |
| Title of publication | α-Organoelement Nitrones: Synthesis, Properties, and IR and13C NMR Spectral and X-ray Structural Characterization† |
| Authors of publication | Voinov, Maxim A.; Shevelev, Tikhon G.; Rybalova, Tatyana V.; Gatilov, Yury V.; Pervukhina, Natalie V.; Burdukov, Aleksei B.; Grigor'ev, Igor A. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 7 |
| Pages of publication | 1607 |
| a | 6.5914 ± 0.0009 Å |
| b | 27.895 ± 0.004 Å |
| c | 8.8022 ± 0.0012 Å |
| α | 90° |
| β | 92.128 ± 0.015° |
| γ | 90° |
| Cell volume | 1617.3 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0593 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1346 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4072622.cif |
| 178615 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/26. |
4072622.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4072622.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072622.cif |
| 45911 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4072622 via cif-deposit CGI script. |
4072622.cif |
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