Information card for entry 4109366

Structure parameters

• Formula: C18 H22 Fe O
• Calculated formula: C18 H22 Fe O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C@@](O)(C)[C@@H]1C=CCCC1)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C@](O)(C)[C@H]1C=CCCC1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Highly Diastereoselective Synthesis of Homoallylic Alcohols Bearing Adjacent Quaternary Centers Using Substituted Allylic Zinc Reagents
• Authors of publication: Hongjun Ren; Guillaume Dunet; Peter Mayer; Paul Knochel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5376 - 5377
• a: 6.2036 ± 0.0002 Å
• b: 9.6857 ± 0.0002 Å
• c: 12.6242 ± 0.0003 Å
• α: 102.801 ± 0.0017°
• β: 95.8199 ± 0.0016°
• γ: 97.0683 ± 0.0015°
• Cell volume: 727.55 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0659
• 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