Information card for entry 2209435

Structure parameters

• Chemical name: 1-(4-Hydroxyphenyl)butan-1-one
• Formula: C10 H12 O2
• Calculated formula: C10 H12 O2
• SMILES: O=C(CCC)c1ccc(O)cc1
• Title of publication: 1-(4-Hydroxyphenyl)butan-1-one
• Authors of publication: Bin Xu; Zhi-Qiang Feng; Jin-Tang Wang; Li-Gang Hu; Jian Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2603 - o2605
• a: 8.265 ± 0.0017 Å
• b: 30.986 ± 0.006 Å
• c: 7.92 ± 0.0016 Å
• α: 90°
• β: 116.94 ± 0.03°
• γ: 90°
• Cell volume: 1808.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1808
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes