Information card for entry 2226635

Structure parameters

• Chemical name: 1-(3,4-Dihydroxyphenyl)hexan-1-one
• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: c1c(c(ccc1C(=O)CCCCC)O)O
• Title of publication: 1-(3,4-Dihydroxyphenyl)hexan-1-one
• Authors of publication: Peng, Xiao-Chun; Huang, Wei-Jun; Wang, Xi; Wu, Dao-Hong; Xiao, Zhu-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1725
• a: 7.17 ± 0.002 Å
• b: 8.07 ± 0.003 Å
• c: 10.634 ± 0.004 Å
• α: 75.638 ± 0.017°
• β: 73.373 ± 0.019°
• γ: 88.323 ± 0.017°
• Cell volume: 570.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.121
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.2184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes