Information card for entry 7223935

Structure parameters

• Common name: CE-ANTHRONE
• Formula: C22 H24 O6
• Calculated formula: C22 H24 O6
• SMILES: c12cccc3C(=O)c4cccc(c4Cc13)OCCOCCOCCOCCO2
• Title of publication: A New Detection Mechanism involving Keto-Enol Tautomerization: Selective Fluorescence Detection of Al(III) by Dehydration of Secondary Alcohols in Mixed DMSO/Aqueous Media
• Authors of publication: Alaparthi, Madhubabu; Mariappan, Kadarkaraisamy; Dufek, Eric John; Hoffman, Mariah; Sykes, Andrew
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.2726 ± 0.0005 Å
• b: 13.7003 ± 0.0006 Å
• c: 22.4713 ± 0.001 Å
• α: 90°
• β: 96.752 ± 0.001°
• γ: 90°
• Cell volume: 3752.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No