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Information card for entry 4022068
Preview
| Coordinates | 4022068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (S)-6-(p-Toluenesulfinyl)-3H-pyrrolizine |
|---|---|
| Formula | C14 H13 N O S |
| Calculated formula | C14 H13 N O S |
| SMILES | S(=O)(c1cc2n(CC=C2)c1)c1ccc(cc1)C |
| Title of publication | General Route to Racemic and Enantiomeric Carbo- and Heterocyclic Vinyl Sulfoxides via Tandem Michael Addition/Horner Olefination of α-Phosphorylvinyl Sulfoxides |
| Authors of publication | Marian Mikołajczyk; Jerzy A. Krysiak; Wanda H. Midura; Michał W. Wieczorek; Ewa Róz̀ycka-Sokołowska |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 8818 - 8823 |
| a | 14.736 ± 0.001 Å |
| b | 5.811 ± 0.001 Å |
| c | 15.376 ± 0.002 Å |
| α | 90° |
| β | 113.68 ± 0.01° |
| γ | 90° |
| Cell volume | 1205.8 ± 0.3 Å3 |
| Cell temperature | 568 ± 2 K |
| Ambient diffraction temperature | 568 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178398 (current) | 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 4/02/20. |
4022068.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022068.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022068.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022068.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4022068.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4022068.cif |
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