Information card for entry 7112580

Structure parameters

• Formula: C30 H34 Cr O5
• Calculated formula: C30 H34 Cr O5
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]67[c]81[c]2([cH]3[c]4([cH]56)OC)[C@@H](CC[C@@H]8CC[C@]7(OCc1ccc(cc1)C)C)CC(=C)C.[Cr]12345(C#[O])(C#[O])(C#[O])[c]67[c]81[c]2([cH]3[c]4([cH]56)OC)[C@H](CC[C@H]8CC[C@@]7(OCc1ccc(cc1)C)C)CC(=C)C
• 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: 8.9498 ± 0.0005 Å
• b: 11.2208 ± 0.0009 Å
• c: 13.8926 ± 0.0011 Å
• α: 90.023 ± 0.003°
• β: 106.008 ± 0.004°
• γ: 104.171 ± 0.005°
• Cell volume: 1296.78 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No