Information card for entry 2013025

Structure parameters

• Chemical name: 3'-fluoroacetoacetanilide
• Formula: C10 H10 F N O2
• Calculated formula: C10 H10 F N O2
• SMILES: Fc1cc(NC(=O)CC(=O)C)ccc1
• 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: 9.4933 ± 0.0003 Å
• b: 9.7792 ± 0.0003 Å
• c: 20.2345 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1878.51 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes