Information card for entry 7112578

Structure parameters

• Formula: C29 H32 Cr O5
• Calculated formula: C29 H32 Cr O5
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]1[c]12[c]23[c]4([cH]56)[C@@H](CC[C@@H]2CC[C@]1(OCc1ccccc1)C)CC(=C)C)OC.[Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]1[c]12[c]23[c]4([cH]56)[C@H](CC[C@H]2CC[C@@]1(OCc1ccccc1)C)CC(=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: 9.8549 ± 0.001 Å
• b: 15.641 ± 0.002 Å
• c: 16.5024 ± 0.001 Å
• α: 90°
• β: 100.507 ± 0.006°
• γ: 90°
• Cell volume: 2501 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.097
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No