Information card for entry 4031956

Structure parameters

• Formula: C16 H16 N2 O3
• Calculated formula: C16 H16 N2 O3
• SMILES: c1(ccccc1C1=C[C@H]([C@@H](CC1=O)CC#N)CC)N(=O)=O
• Title of publication: Palladium-Catalyzed Ullmann Cross-Coupling/Tandem Reductive Cyclization Route to Key Members of the Uleine Alkaloid Family.
• Authors of publication: Tang, Fei; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 2950 - 2957
• a: 8.56836 ± 0.0001 Å
• b: 12.02612 ± 0.00014 Å
• c: 14.15115 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1458.19 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for all reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No