Information card for entry 2205188

Structure parameters

• Chemical name: 1-(2,6-Dihydroxyphenyl)butanone
• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: CCCC(=O)c1c(O)cccc1O
• Title of publication: 1-(2,6-Dihydroxyphenyl)butanone
• Authors of publication: Hua-Rong Huang; Xiao-Long Feng; Zhi-Gang She; Yong-Cheng Lin; L. L. P. Vrijmoed; E. B. Gareth Jones
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o282 - o283
• a: 7.805 ± 0.003 Å
• b: 10.705 ± 0.005 Å
• c: 11.805 ± 0.005 Å
• α: 107.729 ± 0.007°
• β: 98.068 ± 0.007°
• γ: 91.09 ± 0.008°
• Cell volume: 928.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes