Information card for entry 1501856

Structure parameters

• Formula: C21 H22 Fe O6 S
• Calculated formula: C21 H22 Fe O6 S
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[CH]4[C@@]5(OCCCC5)OCC[C]1=4[CH]2=[CH]3S(=O)c1ccc(cc1)C
• Title of publication: Diastereoselective spiroketalization: stereocontrol using an iron(0) tricarbonyl diene complex.
• Authors of publication: Paley, Robert S.; Laupheimer, Madeleine C.; Erskine, Nathaniel A. K.; Rablen, Paul R.; Pike, Robert D.; Jones, James S.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 58 - 61
• a: 7.1397 ± 0.0001 Å
• b: 6.5723 ± 0.0001 Å
• c: 21.7434 ± 0.0004 Å
• α: 90°
• β: 98.501 ± 0.001°
• γ: 90°
• Cell volume: 1009.08 ± 0.03 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: 0.0288
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No