Information card for entry 2236227

Structure parameters

• Chemical name: (2<i>E</i>)-3-(Dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
• Formula: C11 H12 F N O
• Calculated formula: C11 H12 F N O
• SMILES: c1(C(=O)/C=C/N(C)C)ccc(F)cc1
• Title of publication: (2<i>E</i>)-3-(Dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
• Authors of publication: Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Deshmukh, Madhukar B.; Patil, D. R.; Anbhule, P. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3110
• a: 13.2832 ± 0.0006 Å
• b: 5.853 ± 0.0002 Å
• c: 14.2995 ± 0.0008 Å
• α: 90°
• β: 116.086 ± 0.006°
• γ: 90°
• Cell volume: 998.49 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1325
• 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