Information card for entry 7112579

Structure parameters

• Formula: C29 H31 Cr F O5
• Calculated formula: C29 H31 Cr F O5
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]5[c]54[c]43[c]2([cH]16)[C@@](OCc1ccc(F)cc1)(CC[C@@H]4CC[C@@H]5CC(=C)C)C)OC.[Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]5[c]54[c]43[c]2([cH]16)[C@](OCc1ccc(F)cc1)(CC[C@H]4CC[C@H]5CC(=C)C)C)OC
• Title of publication: Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study
• Authors of publication: Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther
• Journal of publication: MedChemComm
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 1377
• a: 7.9722 ± 0.0004 Å
• b: 12.8619 ± 0.0007 Å
• c: 13.5661 ± 0.0005 Å
• α: 68.848 ± 0.003°
• β: 81.683 ± 0.003°
• γ: 81.459 ± 0.002°
• Cell volume: 1276.66 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.051
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No