Information card for entry 1556057

Structure parameters

• Formula: C14 H10 N2 O2
• Calculated formula: C14 H10 N2 O2
• SMILES: O(c1ncccc1C#N)C(=O)c1ccc(cc1)C
• Title of publication: Regioselective Three-Component Reaction of Pyridine N-Oxides, Acyl Chlorides, and Cyclic Ethers.
• Authors of publication: Jones, D. Heulyn; Kay, Steven T.; McLellan, Jayde A.; Kennedy, Alan R.; Tomkinson, Nicholas C. O.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3512 - 3515
• a: 8.0739 ± 0.0005 Å
• b: 10.2485 ± 0.0008 Å
• c: 27.568 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2281.1 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No