Information card for entry 1556058

Structure parameters

• Formula: C18 H18 N2 O3
• Calculated formula: C18 H18 N2 O3
• SMILES: O=C(OCCCCOc1ncccc1C#N)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: 34.507 ± 0.003 Å
• b: 7.3494 ± 0.0006 Å
• c: 13.4613 ± 0.0012 Å
• α: 90°
• β: 110.662 ± 0.01°
• γ: 90°
• Cell volume: 3194.3 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No