Information card for entry 1000019

Structure parameters

• Common name: 2'-hydroxyl-4''-dimethylaminochalcone
• Chemical name: 3-[4-(dimethylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
• Formula: C17 H17 N O2
• Calculated formula: C17 H17 N O2
• SMILES: N(c1ccc(/C=C/C(=O)c2c(O)cccc2)cc1)(C)C
• Title of publication: 2'-Hydroxyl-4''-dimethylaminochalcone
• Authors of publication: Liu, Zhiqiang; Fang, Qi; Yu, Wentao; Xue, Gang; Cao, Duxia; Jiang, Minhua
• Journal of publication: Acta Crystallographica, Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o445 - o446
• a: 12.1194 ± 0.0014 Å
• b: 10.2869 ± 0.0008 Å
• c: 12.5048 ± 0.0016 Å
• α: 90°
• β: 115.864 ± 0.008°
• γ: 90°
• Cell volume: 1402.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.126
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 2012891
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No