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Information card for entry 1519131
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| Coordinates | 1519131.cif |
|---|
| Formula | C14 H22 Br N O3 S |
|---|---|
| Calculated formula | C14 H22 Br N O3 S |
| SMILES | Br[C@H](CC)C(=O)N1S(=O)(=O)C[C@]23CC[C@H](C[C@@H]12)C3(C)C |
| Title of publication | C14H22BrNO3S |
| Authors of publication | Ward, Robert S.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 1993 |
| Pages of publication | 1189 |
| a | 14.7756 ± 0.0008 Å |
| b | 14.178 ± 0.003 Å |
| c | 7.7793 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1629.7 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.577 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1519131.cif |
| 135434 | 2015-04-30 | cif/ Adding structures of 1519131 via cif-deposit CGI script. |
1519131.cif |
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Users of the data should acknowledge the original authors of the
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