Information card for entry 1514752

Structure parameters

• Formula: C47 H97 N O6 S Si9
• Calculated formula: C47 H97 N O6 S Si9
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N(Cc1ccccc1)[C@H](C)[C@@H]([C@H](C)[C@@H]([C@H](C)[C@H](CC(=O)C)O[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C.c1(ccc(cc1)C)S(=O)(=O)N(Cc1ccccc1)[C@@H](C)[C@H]([C@@H](C)[C@H]([C@@H](C)[C@@H](CC(=O)C)O[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Controlling stereochemistry in polyketide synthesis: 1,3- vs. 1,2-asymmetric induction in methyl ketone aldol additions to β-super siloxy aldehydes
• Authors of publication: Brady, Patrick B.; Albert, Brian J.; Akakura, Matsujiro; Yamamoto, Hisashi
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 3223
• a: 13.583 ± 0.004 Å
• b: 15.995 ± 0.005 Å
• c: 16.961 ± 0.005 Å
• α: 110.618 ± 0.007°
• β: 111.892 ± 0.006°
• γ: 93.2 ± 0.006°
• Cell volume: 3125.1 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.162
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.726
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No