Information card for entry 2222108

Structure parameters

• Chemical name: 1-[2-(Benzylamino)-4-pyridyl]-2-(4-fluorophenyl)ethane-1,2-dione
• Formula: C20 H15 F N2 O2
• Calculated formula: C20 H15 F N2 O2
• SMILES: Fc1ccc(cc1)C(=O)C(=O)c1ccnc(c1)NCc1ccccc1
• Title of publication: 1-[2-(Benzylamino)-4-pyridyl]-2-(4-fluorophenyl)ethane-1,2-dione
• Authors of publication: Jahns, Hartmut; Koch, Pierre; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1451
• a: 12.0951 ± 0.0013 Å
• b: 7.4097 ± 0.0008 Å
• c: 35.163 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3151.3 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes