Information card for entry 4026789

Structure parameters

• Formula: C24 H32 N2 O3
• Calculated formula: C24 H32 N2 O3
• SMILES: O1c2cccc(CN[C@@H]3CCCC[C@H]3NCc3cccc(OCCOCC1)c3)c2
• Title of publication: Aza-Crown Macrocycles as Chiral Solvating Agents for Mandelic Acid Derivatives
• Authors of publication: Thomas P. Quinn; Philip D. Atwood; Joseph M. Tanski; Tyler F. Moore; J. Frantz Folmer-Andersen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 10020 - 10030
• a: 11.3087 ± 0.0005 Å
• b: 8.2975 ± 0.0003 Å
• c: 11.8172 ± 0.0005 Å
• α: 90°
• β: 102.904 ± 0.002°
• γ: 90°
• Cell volume: 1080.85 ± 0.08 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No