Information card for entry 4104876

Structure parameters

• Formula: C32 H33 Al N2 O3 S
• Calculated formula: C32 H33 Al N2 O3 S
• SMILES: S1(=O)(=O)O[Al](=C2N([C@H]([C@@H](N2c2c(cc(cc2C)C)C)c2ccccc2)c2ccccc2)c2c1cccc2)(C)C
• Title of publication: Stereogenic-at-Metal Zn- and Al-Based N-Heterocyclic Carbene (NHC) Complexes as Bifunctional Catalysts in Cu-Free Enantioselective Allylic Alkylations
• Authors of publication: Yunmi Lee; Bo Li; Amir H. Hoveyda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11625 - 11633
• a: 9.4495 ± 0.0007 Å
• b: 15.3667 ± 0.0011 Å
• c: 20.6704 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3001.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No