Information card for entry 4517985

Structure parameters

• Common name: avobenzone_form_2
• Chemical name: 1-(4-Methoxyphenyl)-3-(4-tert-butylphenyl)propane-1,3-dione
• Formula: C20 H22 O3
• Calculated formula: C20 H22 O3
• Title of publication: Environmentally Friendly Sunscreens: Mechanochemical Synthesis and Characterization of β-CD Inclusion Complexes of Avobenzone and Octinoxate with Improved Photostability
• Authors of publication: d’Agostino, Simone; Azzali, Alessandra; Casali, Lucia; Taddei, Paola; Grepioni, Fabrizia
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2020
• a: 7.3175 ± 0.001 Å
• b: 11.8808 ± 0.001 Å
• c: 40.778 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3545.1 ± 0.8 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2632
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No