Information card for entry 7243744

Structure parameters

• Formula: C15 H14 Fe O7
• Calculated formula: C15 H14 Fe O7
• SMILES: [Fe]123([C]4(OC(=O)C(=C)CC(=O)OC)=[CH]1[CH]2=[CH]3CC4)(C#[O])(C#[O])C#[O]
• Title of publication: ItaCORMs: Conjugation with a CO-releasing Unit greatly Enhances the Anti-inflammatory Activity of Itaconates
• Authors of publication: Krause, Bernhard Markus; Bauer, Britta; Neudoerfl, Joerg; Wieder, Thomas; Schmalz, Hans Günther
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2021
• a: 11.3484 ± 0.0002 Å
• b: 7.4781 ± 0.0001 Å
• c: 36.737 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3117.67 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No