Information card for entry 4023149

Structure parameters

• Formula: C28 H26 Fe N O6 P
• Calculated formula: C28 H26 Fe N O6 P
• SMILES: [Fe]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([C@H](C(=O)OC)[C@H]([CH]1=[CH]2C3)CN(=O)=O)(C#[O])C#[O].[Fe]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([C@@H](C(=O)OC)[C@@H]([CH]1=[CH]2C3)CN(=O)=O)(C#[O])C#[O]
• Title of publication: Synthesis of Cyclopropanes via Organoiron Methodology: Preparation of rac-Dysibetaine CPa
• Authors of publication: Tasneem A. Siddiquee; Julie M. Lukesh; Sergey Lindeman; William A. Donaldson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9802 - 9803
• a: 10.5802 ± 0.0003 Å
• b: 32.2764 ± 0.0008 Å
• c: 7.6175 ± 0.0002 Å
• α: 90°
• β: 103.974 ± 0.001°
• γ: 90°
• Cell volume: 2524.32 ± 0.12 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: 0.0313
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No