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Information card for entry 2011869
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| Coordinates | 2011869.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Compound 1 |
|---|---|
| Chemical name | 2,7–dihydro–2,2,7,7–tetramethyl–3,6–diphenyl–1,4,5–thiadiazepine |
| Formula | C20 H22 N2 S |
| Calculated formula | C20 H22 N2 S |
| SMILES | CC1(C)SC(C)(C)C(=NN=C1c1ccccc1)c1ccccc1 |
| Title of publication | A comparison of 2,7-dihydro-2,2,7,7-tetramethyl-3,6-diphenyl-1,4,5-thiadiazepine and the corresponding 1,1-dioxide |
| Authors of publication | Cuthbertson, Eric; Frampton, Christopher S.; MacNicol, David D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 4 |
| Pages of publication | 431 - 432 |
| a | 19.4661 ± 0.0007 Å |
| b | 10.7312 ± 0.0004 Å |
| c | 8.3 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1733.83 ± 0.11 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for all reflections included in the refinement | 0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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