Information card for entry 2205753

Structure parameters

• Common name: 3-aceto-4-(4-hydroxyphenethylamino)-3-ene-butenone
• Chemical name: 3-Acetoxy-4-(4-hydroxyphenethylamino)but-3-en-1-one
• Formula: C14 H17 N O3
• Calculated formula: C14 H17 N O3
• SMILES: C(NCCc1ccc(O)cc1)=C(C(=O)C)C(=O)C
• Title of publication: 3-Acetoxy-4-(4-hydroxyphenethylamino)but-3-en-1-one
• Authors of publication: Zhang, Yong-Bin; Guo, Wei; Hao, Jun-Sheng; Li, Dong-Hong; Huang, Shu-Ping; Xia, Chi-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1318 - o1320
• a: 7.4 ± 0.002 Å
• b: 16.462 ± 0.005 Å
• c: 10.999 ± 0.003 Å
• α: 90°
• β: 98.558 ± 0.004°
• γ: 90°
• Cell volume: 1325 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes