Information card for entry 7151091

Structure parameters

• Formula: C22 H20 N2 O2
• Calculated formula: C22 H20 N2 O2
• SMILES: n1c2c(c(c3c1cccc3)C(=O)Nc1c(cccc1C)C)cccc2.O
• 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: 7.403 ± 0.014 Å
• b: 13.41 ± 0.03 Å
• c: 18.84 ± 0.03 Å
• α: 76.34 ± 0.14°
• β: 80.3 ± 0.2°
• γ: 88.66 ± 0.16°
• Cell volume: 1791 ± 6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2151
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.2235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.809
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No