Information card for entry 4026948

Structure parameters

• Formula: C17 H13 N O2
• Calculated formula: C17 H13 N O2
• SMILES: O=N(=O)c1ccc(c2c3c(cccc3ccc2)C)cc1
• Title of publication: Influence of Substituents on the Through-Space Shielding of Aromatic Rings
• Authors of publication: Colin W. Anson; Dasan M. Thamattoor
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1693 - 1700
• a: 13.42 ± 0.002 Å
• b: 7.6711 ± 0.0013 Å
• c: 25.275 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2602 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No