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Information card for entry 2006914
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| Coordinates | 2006914.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C22 H18 Br N O S |
|---|---|
| Calculated formula | C22 H18 Br N O S |
| SMILES | Brc1ccc(N(C(=S)c2ccccc2)C(=O)CCc2ccccc2)cc1 |
| Title of publication | Photocleavage Reactions of Monothioimides |
| Authors of publication | Fu, Tai Y.; Scheffer, John R.; Trotter, James |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 1 |
| Pages of publication | 103 - 107 |
| a | 9.506 ± 0.001 Å |
| b | 17.643 ± 0.002 Å |
| c | 11.96 ± 0.001 Å |
| α | 90° |
| β | 91.65 ± 0.01° |
| γ | 90° |
| Cell volume | 2005 ± 0.4 Å3 |
| Cell temperature | 294 K |
| Ambient diffraction temperature | 294 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.63 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.