Information card for entry 2206207

Structure parameters

• Chemical name: 3-(Hydroxyethylamino)-1-phenylbut-2-en-1-one
• Formula: C12 H15 N O2
• Calculated formula: C12 H15 N O2
• SMILES: OCCNC(C)=CC(=O)c1ccccc1
• Title of publication: <i>R</i>~2~^2^(14) dimers in 3-(hydroxyethyl)amino-1-phenylbut-2-en-1-one
• Authors of publication: Yao-Cheng Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2005 - o2007
• a: 5.633 ± 0.0011 Å
• b: 25.961 ± 0.005 Å
• c: 7.977 ± 0.0016 Å
• α: 90°
• β: 102.26 ± 0.03°
• γ: 90°
• Cell volume: 1139.9 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1571
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes