Information card for entry 7154927

Structure parameters

• Formula: C20 H20 F Fe N O2
• Calculated formula: C20 H20 F Fe N O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81CNC(=O)CC(O)c1cc(F)ccc1
• Title of publication: Oxidative ring-opening of ferrocenylcyclopropylamines to N-ferrocenylmethyl β-hydroxyamides.
• Authors of publication: Gee, Yi Sing; Goertz, Neils J. M.; Gardiner, Michael G.; Hyland, Christopher J. T.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2498 - 2503
• a: 10.508 ± 0.0011 Å
• b: 35.761 ± 0.004 Å
• c: 9.515 ± 0.0016 Å
• α: 90°
• β: 107.758 ± 0.006°
• γ: 90°
• Cell volume: 3405.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No