Information card for entry 7151239

Structure parameters

• Common name: 6-Bn
• Formula: C36 H40 Br Cl4 N3 O2
• Calculated formula: C36 H40 Br Cl4 N3 O2
• SMILES: [Br-].c1cc(ccc1)C(c1ccccc1)([C@@H]1CCCN1C(=O)c1c[n+](ccc1N1CCCC1)Cc1ccccc1)O.C(Cl)Cl.C(Cl)Cl
• Title of publication: Asymmetric acyl-transfer promoted by readily assembled chiral 4-N,N-dialkylaminopyridine derivatives.
• Authors of publication: Dálaigh, Ciarán O; Hynes, Stephen J.; O'Brien, John E; McCabe, Thomas; Maher, Declan J.; Watson, Graeme W.; Connon, Stephen J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 14
• Pages of publication: 2785 - 2793
• a: 9.7318 ± 0.0013 Å
• b: 18.078 ± 0.002 Å
• c: 20.751 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3650.8 ± 0.8 ų
• Cell temperature: 396 ± 2 K
• Ambient diffraction temperature: 396 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No