Information card for entry 2008022

Structure parameters

• Chemical name: (1S^*^,3S^*^)-3-methoxy-1-methyl-3-phenyl-3-(1,1,1-trimethylsilyl)-propyl 3,5-dinitrobenzoate.
• Formula: C21 H26 N2 O7 Si
• Calculated formula: C21 H26 N2 O7 Si
• SMILES: [Si]([C@@](OC)(C[C@@H](OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C)c1ccccc1)(C)(C)C.[Si]([C@](OC)(C[C@H](OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C)c1ccccc1)(C)(C)C
• Title of publication: A Dinitrobenzoate Derivative of an α-Methoxy-γ-hydroxysilane
• Authors of publication: Baudoux, Guy; Norberg, Bernadette; Bousbaa, Jamal; Krief, Alain; Evrard, Guy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1944 - 1945
• a: 32.421 ± 0.003 Å
• b: 6.235 ± 0.001 Å
• c: 22.646 ± 0.001 Å
• α: 90°
• β: 91.333 ± 0.007°
• γ: 90°
• Cell volume: 4576.5 ± 0.9 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes