Information card for entry 7151085

Structure parameters

• Formula: C17 H17 N3 O5
• Calculated formula: C17 H17 N3 O5
• SMILES: O=C(Nc1c(cc(N(=O)=O)cc1C)C)c1c(cc(N(=O)=O)cc1C)C
• 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: 4.634 ± 0.003 Å
• b: 12.208 ± 0.006 Å
• c: 29.098 ± 0.016 Å
• α: 90°
• β: 92.433 ± 0.011°
• γ: 90°
• Cell volume: 1644.6 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3382
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.2433
• Goodness-of-fit parameter for all reflections included in the refinement: 0.766
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No