Information card for entry 4024973

Structure parameters

• Formula: C28 H23 K N2 O6 Si
• Calculated formula: C28 H23 K N2 O6 Si
• SMILES: [K+].[Si]12(Oc3c(O1)cccc3)(Oc1c(O2)cccc1)C1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)c1ccccc1.N#CC.[K+].[Si]12(Oc3c(O1)cccc3)(Oc1c(O2)cccc1)C1=CC[C@@H]2[C@H](C1)C(=O)N(C2=O)c1ccccc1.N#CC
• Title of publication: Preparation of 2-Silicon-Substituted 1,3-Dienes and Their Diels-Alder/Cross-Coupling Reactions
• Authors of publication: Ramakrishna R. Pidaparthi; Christopher S. Junker; Mark E. Welker; Cynthia S. Day; Marcus W. Wright
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8290 - 8297
• a: 10.141 ± 0.008 Å
• b: 12.072 ± 0.01 Å
• c: 21.29 ± 0.014 Å
• α: 90°
• β: 95.56 ± 0.02°
• γ: 90°
• Cell volume: 2594 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.1146
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No