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Information card for entry 2102102
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| Coordinates | 2102102.cif |
|---|---|
| Structure factors | 2102102.hkl |
| Original IUCr paper | HTML |
| Formula | C29 H44 O10 Si |
|---|---|
| Calculated formula | C29 H44 O10 Si |
| SMILES | C1(=O)O[C@@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]([C@@H]([C@H]2O1)O[Si](C)(C)C(C)(C)C)OC(=O)[C@]12OC(=O)[C@](CC1)(C2(C)C)C |
| Title of publication | Single crystal structure and molecular dynamics analysis of a <i>myo</i>-inositol derivative |
| Authors of publication | Dillen, Jan L.M.; Bredenkamp, Martin W.; Prinsloo, Mare-Loe |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 4 |
| Pages of publication | 738 - 743 |
| a | 7.537 ± 0.001 Å |
| b | 10.183 ± 0.001 Å |
| c | 20.843 ± 0.001 Å |
| α | 90° |
| β | 94.93 ± 0.01° |
| γ | 90° |
| Cell volume | 1593.8 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0742 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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