Information card for entry 2211672

Structure parameters

• Chemical name: 1,4-Dihydroxy-4-phenylbutan-2-one
• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: O[C@@H](c1ccccc1)CC(=O)CO
• Title of publication: 1,4-Dihydroxy-4-phenylbutan-2-one
• Authors of publication: Long He; Hai-Lan Yang; Tai-Ran Kang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5656 - o5657
• a: 7.9573 ± 0.0013 Å
• b: 5.4679 ± 0.0015 Å
• c: 11.043 ± 0.003 Å
• α: 90°
• β: 109.173 ± 0.016°
• γ: 90°
• Cell volume: 453.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes