Information card for entry 7151074

Structure parameters

• Formula: C15 H13 F2 N O
• Calculated formula: C15 H13 F2 N O
• SMILES: Fc1c(C(=O)Nc2c(cccc2C)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: 8.9925 ± 0.0009 Å
• b: 16.8092 ± 0.0018 Å
• c: 18.0165 ± 0.0019 Å
• α: 75.543 ± 0.002°
• β: 89.972 ± 0.002°
• γ: 83.735 ± 0.002°
• Cell volume: 2620.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1375
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No