Information card for entry 4118496

Structure parameters

• Formula: C33 H41 Cl N2 O5 S Si
• Calculated formula: C33 H41 Cl N2 O5 S Si
• SMILES: [Si](OC1=C(C/C=N/S(=O)c2ccc(cc2)C)[C@@H]2[C@H](C(=O)OCC)[C@@]3(C(=O)Nc4ccc(Cl)cc34)[C@H]1CC2)(C)(C)C(C)(C)C
• Title of publication: Cross-trienamines in Asymmetric Organocatalysis
• Authors of publication: Kim Søholm Halskov; Tore Kiilerich Johansen; Rebecca L. Davis; Marianne Steurer; Frank Jensen; Karl Anker Jørgensen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12943 - 12946
• a: 10.9824 ± 0.0004 Å
• b: 15.9803 ± 0.0007 Å
• c: 18.9154 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3319.7 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No