Information card for entry 7150537

Structure parameters

• Formula: C23 H29 Fe N O3
• Calculated formula: C23 H29 Fe N O3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[C@@H]1OC(=O)[C@](N1C(=O)C(C)(C)C)(CC=C)CC)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[C@H]1OC(=O)[C@@](N1C(=O)C(C)(C)C)(CC=C)CC)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Stereoselective functionalisation of cis- and trans-2-ferrocenyl-3-pivaloyl-4-alkyl-1,3-oxazolidin-5-ones: asymmetric synthesis of (R)- and (S)-2-alkyl-2-aminopent-4-enoic acids and (2R,3S)-2-amino-2-methyl-3-hydroxy-3-phenylpropanoic acid
• Authors of publication: Alonso, Francisco; Davies, Stephen G.; Elend, Almut S.; Leech, Michael A.; Roberts, Paul M.; Smith, Andrew D.; Thomson, James E.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 527 - 536
• a: 9.462 ± 0.001 Å
• b: 10.432 ± 0.001 Å
• c: 11.673 ± 0.001 Å
• α: 73.144 ± 0.003°
• β: 85.38 ± 0.003°
• γ: 65.358 ± 0.003°
• Cell volume: 1001.21 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No