Information card for entry 7116742

Structure parameters

• Common name: Iron(III)
• Chemical name: Iron(III) 2-[(2-Hydroxynaphthalen-1-ylmethylene)amino]-N-(1-phenethyl)benzamide tetrahydrofuran solvate
• Formula: C32 H33 Fe N4 O9.5
• Calculated formula: C32 H33 Fe N4 O9.5
• SMILES: [Fe]1234(Oc5ccc6ccccc6c5C=[N]4c4ccccc4C(=[O]1)N[C@H](C)c1ccccc1)(ON(=[O]2)=O)[O]=N(=O)O3.O1CCCC1.O1CCCC1
• Title of publication: Sirtuin inhibitor sirtinol is an intracellular iron chelator
• Authors of publication: R. Gautam; E. A. Akam; A. V. Astashkin; J. J. Loughrey; E. Tomat
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5104
• a: 8.4996 ± 0.0003 Å
• b: 14.4218 ± 0.0007 Å
• c: 26.0595 ± 0.0011 Å
• α: 90°
• β: 97.616 ± 0.002°
• γ: 90°
• Cell volume: 3166.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No