Information card for entry 4036380

Structure parameters

• Formula: C29 H31 N3 O2
• Calculated formula: C29 H31 N3 O2
• SMILES: C1(OC(C)(C)[C@@H](N=1)C(C)C)c1ccccc1Nc1ccccc1C1OC[C@@H](N=1)c1ccccc1
• 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: 9.86627 ± 0.00006 Å
• b: 10.19647 ± 0.00008 Å
• c: 13.1369 ± 0.0001 Å
• α: 112.441 ± 0.0008°
• β: 90.0964 ± 0.0006°
• γ: 91.9641 ± 0.0006°
• Cell volume: 1220.63 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No