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Information card for entry 4024474
Preview
| Coordinates | 4024474.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H18 Cl N O2 S |
|---|---|
| Calculated formula | C22 H18 Cl N O2 S |
| SMILES | Clc1ccc(C(=O)C[C@@H]2CS(=O)(=Nc3c2cccc3)c2ccccc2)cc1 |
| Title of publication | Benzothiazines in Synthesis. Further Studies of the Intramolecular, Stereoselective Addition of Sulfonimidoyl Carbanions to α,β-Unsaturated Functional Groups |
| Authors of publication | Michael Harmata; Kanok-on Rayanil; Vinson R. Espejo; Charles L. Barnes |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 3214 - 3216 |
| a | 14.1895 ± 0.0004 Å |
| b | 14.1895 ± 0.0004 Å |
| c | 9.755 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1964.09 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178423 (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 4/02/44. |
4024474.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024474.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024474.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. |
4024474.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024474.cif |
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Users of the data should acknowledge the original authors of the
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