Information card for entry 2017136

Structure parameters

• Common name: 4-acetylresorcinol
• Chemical name: 1-(2,4-dihydroxyphenyl)ethanone
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: Oc1ccc(c(c1)O)C(=O)C
• Title of publication: Concomitant polymorphism and conformational isomerism in 4-acetylresorcinol
• Authors of publication: Jones, Peter G.; Mangalagiu, Ionel I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o300 - o302
• a: 6.764 ± 0.0003 Å
• b: 13.1193 ± 0.0006 Å
• c: 23.9936 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2129.17 ± 0.16 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes