Information card for entry 4036377

Structure parameters

• Formula: C27 H29 N O2
• Calculated formula: C27 H29 N O2
• SMILES: OC(c1ccccc1)(c1ccccc1)c1ccccc1C1OC(C)(C)[C@@H](N=1)C(C)C
• Title of publication: Synthesis of Ferrocene Oxazoline N,O ligands and Their Application in Asymmetric Ethyl- and Phenylzinc Additions to Aldehydes.
• Authors of publication: Nottingham, Chris; Benson, Robert; 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: 10163 - 10176
• a: 8.32646 ± 0.00006 Å
• b: 10.47455 ± 0.00007 Å
• c: 13.76824 ± 0.00009 Å
• α: 110.587 ± 0.0006°
• β: 96.9805 ± 0.0005°
• γ: 91.5538 ± 0.0005°
• Cell volume: 1112.64 ± 0.014 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: 0.0317
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0831
• 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