Information card for entry 2017761

Structure parameters

• Chemical name: 5-{[(3-fluorophenyl)amino]methylidene}-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C13 H12 F N O4
• Calculated formula: C13 H12 F N O4
• SMILES: Fc1cc(NC=C2C(=O)OC(OC2=O)(C)C)ccc1
• Title of publication: 2-{[(3-Fluorophenyl)amino]methylidene}-3-oxobutanenitrile and 5-{[(3-fluorophenyl)amino]methylidene}-2,2-dimethyl-1,3-dioxane-4,6-dione: X-ray and DFT studies
• Authors of publication: Langer, Vratislav; Mach, Pavol; Smrčok, Ľubomír; Milata, Viktor; Plevová, Kristína
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o392 - o395
• a: 6.3 ± 0.0012 Å
• b: 9.4753 ± 0.0018 Å
• c: 10.765 ± 0.002 Å
• α: 88.947 ± 0.005°
• β: 79.81 ± 0.004°
• γ: 71.931 ± 0.004°
• Cell volume: 600.8 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes