Information card for entry 7114808

Structure parameters

• Formula: C17 H18 N2 O3
• Calculated formula: C17 H18 N2 O3
• SMILES: O=C(Nc1ccc(N(=O)=O)cc1)c1ccc(cc1)C(C)(C)C
• Title of publication: Substituent effects on aromatic interactions in the solid state
• Authors of publication: Adams, Harry; Bernad Jr., Pablo L.; Hembury, Guy A.; Hunter, Christopher A.; McCabe, James F.; Eggleston, Drake S.; Haltiwanger, R. Curtis; Livingstone, David J.; D. M. Harris, Kenneth; Kariuki, Benson M.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 1500
• a: 5.712 ± 0.002 Å
• b: 10.575 ± 0.003 Å
• c: 12.798 ± 0.005 Å
• α: 88.08 ± 0.03°
• β: 77.96 ± 0.02°
• γ: 85.32 ± 0.03°
• Cell volume: 753.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0698
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No