Information card for entry 4026792

Structure parameters

• Formula: C35 H41 Cl3 N2 O4
• Calculated formula: C35 H41 Cl3 N2 O4
• SMILES: [C@@H]12CCCC[C@H]1NCc1c3c(ccc1OCCOCCOCCOc1ccc4c(c1CN2)cccc4)cccc3.C(Cl)(Cl)Cl
• 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: 12.746 ± 0.003 Å
• b: 12.818 ± 0.003 Å
• c: 20.796 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3397.6 ± 1.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No