Information card for entry 4036378

Structure parameters

• Formula: C27 H35 N3 O2
• Calculated formula: C27 H35 N3 O2
• SMILES: O1C(=N[C@H](C1(C)C)C(C)C)c1ccccc1Nc1ccccc1C1=N[C@H](CO1)C(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: 9.54492 ± 0.00006 Å
• b: 12.68954 ± 0.00007 Å
• c: 19.9983 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2422.21 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0277
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No