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Information card for entry 2200203
Preview
| Coordinates | 2200203.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C25 H31 N O6 S2 |
|---|---|
| Calculated formula | C25 H31 N O6 S2 |
| SMILES | S1C(c2c(=O)c(SCCOCCOCCOCC1)ccc(c2)C(C)C)c1ccc(N(=O)=O)cc1 |
| Title of publication | 18-Isopropyl-15-(4-nitrophenyl)-5,8,11-trioxa-2,14-dithiabicyclo[14.4.1]henicosa-1(20),16,18-trien-21-one |
| Authors of publication | Mori, Akira; Kubo, Kanji; Yin, Bing Zhu; Takeshita, Hitoshi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 2 |
| Pages of publication | o129 - o130 |
| a | 11.663 ± 0.001 Å |
| b | 18.862 ± 0.002 Å |
| c | 11.363 ± 0.001 Å |
| α | 90° |
| β | 94.882 ± 0.006° |
| γ | 90° |
| Cell volume | 2490.6 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.194 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections included in the refinement | 0.167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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.