Information card for entry 2013026

Structure parameters

• Chemical name: 4'-fluoroacetoacetanilide
• Formula: C10 H10 F N O2
• Calculated formula: C10 H10 F N O2
• SMILES: Fc1ccc(NC(=O)CC(=O)C)cc1
• Title of publication: Structural motifs in acetoacetanilides: the effect of a fluorine substituent
• Authors of publication: Chisholm, Greig; Kennedy, Alan R.; Beaton, Laura; Brook, Eve
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o645 - o648
• a: 4.9811 ± 0.0001 Å
• b: 20.7383 ± 0.0004 Å
• c: 18.4869 ± 0.0005 Å
• α: 90°
• β: 93.021 ± 0.001°
• γ: 90°
• Cell volume: 1907.03 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.093
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes