Information card for entry 4036372

Structure parameters

• Formula: C33.5 H39 Fe N O2
• Calculated formula: C33.5 H39 Fe N O2
• SMILES: [Fe]12345678([c]9([c]1(C1OC(C)(C)[C@H](C(C)C)N=1)[cH]2[cH]3[cH]49)C(O)(c1ccccc1)c1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51.CCCCC
• 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: 9.65882 ± 0.00008 Å
• b: 10.60526 ± 0.00009 Å
• c: 27.9871 ± 0.0002 Å
• α: 90°
• β: 97.2543 ± 0.0007°
• γ: 90°
• Cell volume: 2843.89 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No