Information card for entry 1553230

Structure parameters

• Chemical name: Wun1m
• Formula: C20 H15 N3 O3
• Calculated formula: C20 H15 N3 O3
• SMILES: O=C1N([C@H]2[C@@H]1[C@@H](c1cc(N(=O)=O)ccc1)C2)c1c2ncccc2ccc1.O=C1N([C@@H]2[C@H]1[C@H](c1cc(N(=O)=O)ccc1)C2)c1c2ncccc2ccc1
• Title of publication: Palladium-catalyzed arylation of β-methylene C(sp3)‒H bonds at room temperature: desymmetrization of simple cycloalkyl carboxylic acids
• Authors of publication: Nack, W. A.; Wang, B.; Wu, X.; Jiao, R.; He, G.; Chen, G.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 561
• a: 13.6461 ± 0.0019 Å
• b: 10.723 ± 0.0015 Å
• c: 22.268 ± 0.004 Å
• α: 90°
• β: 90.915 ± 0.002°
• γ: 90°
• Cell volume: 3258 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.159
• Residual factor for significantly intense reflections: 0.153
• Weighted residual factors for significantly intense reflections: 0.3373
• Weighted residual factors for all reflections included in the refinement: 0.3402
• Goodness-of-fit parameter for all reflections included in the refinement: 2.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No