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Information card for entry 4030321
Preview
| Coordinates | 4030321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound_1a |
|---|---|
| Chemical name | gene191 |
| Formula | C10 H13 N O2 S |
| Calculated formula | C10 H13 N O2 S |
| SMILES | [C@@H]1(CCS(=O)(=O)N1C)c1ccccc1 |
| Title of publication | An Experimental and Computational Study of the Diastereoselective Alkylations of 3-Substituted gamma-Sultams. |
| Authors of publication | Fauber, Benjamin P.; Clagg, Kyle; Gibbons, Paul; Rene, Olivier |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 685 |
| a | 6.4713 ± 0.0002 Å |
| b | 6.9416 ± 0.0002 Å |
| c | 11.6404 ± 0.0004 Å |
| α | 90° |
| β | 101.765 ± 0.002° |
| γ | 90° |
| Cell volume | 511.92 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0297 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204147 (current) | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4030321.cif |
| 178482 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03. |
4030321.cif |
| 130750 | 2015-02-04 | cif/ Updating files of 4030321 Original log message: Adding full bibliography for 4030321.cif. |
4030321.cif |
| 128659 | 2014-12-13 | cif/ Adding structures of 4030321 via cif-deposit CGI script. |
4030321.cif |
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Users of the data should acknowledge the original authors of the
structural data.