Information card for entry 2017135

Structure parameters

• Common name: 4-acetylresorcinol
• Chemical name: 1-(2,4-dihydroxyphenyl)ethanone
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: c1(cc(c(cc1)C(=O)C)O)O
• 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: 7.1194 ± 0.0003 Å
• b: 13.669 ± 0.0006 Å
• c: 7.2695 ± 0.0004 Å
• α: 90°
• β: 92.859 ± 0.006°
• γ: 90°
• Cell volume: 706.55 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes