Information card for entry 2208731

Structure parameters

• Chemical name: (R)-2-Ferrocenyl-4-hydroxymethyl-4,5-dihydrooxazole
• Formula: C14 H15 Fe N O2
• Calculated formula: C14 H15 Fe N O2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)C1=N[C@@H](CO1)CO
• Title of publication: (<i>R</i>)-2-Ferrocenyl-4-hydroxymethyl-4,5-dihydro-1,3-oxazole
• Authors of publication: Matthew H. Todd; Motevalli, Majid; Shaimaa El-Fayyoumy; Chris Richards
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m719 - m720
• a: 5.808 ± 0.004 Å
• b: 7.557 ± 0.003 Å
• c: 13.716 ± 0.008 Å
• α: 90°
• β: 92.39 ± 0.06°
• γ: 90°
• Cell volume: 601.5 ± 0.6 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.078
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No