Information card for entry 7151075

Structure parameters

• Formula: C17 H18 F2 N2 O
• Calculated formula: C17 H18 F2 N2 O
• SMILES: Fc1c(C(=O)Nc2c(cc(N(C)C)cc2C)C)c(F)ccc1
• Title of publication: Substituent effects on aromatic stacking interactions.
• Authors of publication: Cockroft, Scott L.; Perkins, Julie; Zonta, Cristiano; Adams, Harry; Spey, Sharon E.; Low, Caroline M. R.; Vinter, Jeremy G.; Lawson, Kevin R.; Urch, Christopher J.; Hunter, Christopher A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1062 - 1080
• a: 19.88 ± 0.003 Å
• b: 9.8369 ± 0.0016 Å
• c: 15.11 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2954.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1157
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No