Information card for entry 4105710

Structure parameters

• Formula: C38 H46 Cl N5 O3
• Calculated formula: C38 H46 Cl N5 O3
• SMILES: [Cl-].[N+](=C1N([C@H]([C@@H](N1C)c1ccccc1)c1ccccc1)C)=C1N([C@H]([C@@H](N1C)c1ccccc1)c1ccccc1)C.CC(=O)OCC.O
• Title of publication: Pentanidium-Catalyzed Enantioselective Phase-Transfer Conjugate Addition Reactions
• Authors of publication: Ting Ma; Xiao Fu; Choon Wee Kee; Lili Zong; Yuanhang Pan; Kuo-Wei Huang; Choon-Hong Tan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 2828 - 2831
• a: 10.1917 ± 0.0004 Å
• b: 17.7338 ± 0.0007 Å
• c: 20.2101 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3652.7 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No