Information card for entry 2102102

Structure parameters

• 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 ų
• 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