Information card for entry 4021867

Structure parameters

• Formula: C16 H15 N O
• Calculated formula: C16 H15 N O
• SMILES: c1ccccc1C=N(/C(=C\c1ccccc1)C)=O
• Title of publication: A General Synthesis of N-Vinyl Nitrones
• Authors of publication: Scott E. Denmark; Justin I. Montgomery
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6211 - 6220
• a: 9.166 ± 0.003 Å
• b: 15.547 ± 0.005 Å
• c: 10.174 ± 0.004 Å
• α: 90°
• β: 110.783 ± 0.006°
• γ: 90°
• Cell volume: 1355.6 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No