Information card for entry 4026791

Structure parameters

• Formula: C28 H40 N2 O5
• Calculated formula: C28 H40 N2 O5
• SMILES: O1c2cccc(CN[C@H]3[C@H](NCc4cccc(OCCOCCOCCOCC1)c4)CCCC3)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: 8.3568 ± 0.0003 Å
• b: 14.9131 ± 0.0005 Å
• c: 20.9098 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2605.9 ± 0.15 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No