Information card for entry 4036376

Structure parameters

• Formula: C39 H41 Fe3 N O2
• Calculated formula: C39 H41 Fe3 N O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19C1OC([C@@H](N=1)C(C)C)(C)C)C(O)([c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 22.5647 ± 0.0003 Å
• b: 9.7136 ± 0.0002 Å
• c: 15.1484 ± 0.0002 Å
• α: 90°
• β: 104.989 ± 0.002°
• γ: 90°
• Cell volume: 3207.32 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No