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Information card for entry 1559555
Preview
| Coordinates | 1559555.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N-(4-Tolylsulfonyl)-8-thiomethyl-1-thia-10-aza[2.2]metacyclophane |
|---|---|
| Formula | C22 H21 N O2 S3 |
| Calculated formula | C22 N O2 S3 |
| SMILES | S1Cc2cccc(c2SC)CN(S(=O)(=O)c2ccc(C)cc2)c2cccc1c2 |
| Title of publication | Crystal Structure and Absolute Configuration of a New Highly Strained Helical Heterocyclic Molecule: (+)365-(P)-N-(4-Tolylsulfonyl)-8-thiomethyl-1-thia-10-aza[2.2]metacyclophane |
| Authors of publication | Rissanen, Kari; Ostrowicki, Andreas; Vogtle, Fritz |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1990 |
| Journal volume | 44 |
| Pages of publication | 268 - 273 |
| a | 10.54 ± 0.001 Å |
| b | 11.491 ± 0.001 Å |
| c | 16.768 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2030.9 ± 0.3 Å3 |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.5 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259258 (current) | 2020-11-26 | cif/ Adding structures of 1559555 via cif-deposit CGI script. |
1559555.cif |
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