Information card for entry 4036379

Structure parameters

• Formula: C26 H33 N3 O2
• Calculated formula: C26 H33 N3 O2
• SMILES: C1(OC(C)(C)[C@H](C(C)C)N=1)c1ccccc1Nc1ccccc1C1=N[C@H](CO1)C(C)C
• Title of publication: Synthesis of Bis(oxazoline) Ligands Possessing C-5 gem-Disubstitution and Their Application in Asymmetric Friedel-Crafts Alkylations.
• Authors of publication: O'Reilly, Steven; Aylward, Miriam; Keogh-Hansen, Caoimhe; Fitzpatrick, Brian; McManus, Helen A.; Müller-Bunz, Helge; Guiry, Patrick J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 10177 - 10186
• a: 9.51079 ± 0.00004 Å
• b: 9.51079 ± 0.00004 Å
• c: 44.3094 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3471.04 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No