Information card for entry 4031955

Structure parameters

• Formula: C21 H28 N2 O2
• Calculated formula: C21 H28 N2 O2
• SMILES: O=C(OC(C)(C)C)N1[C@H]2c3c4ccccc4[nH]c3C[C@H]([C@@H]2CC)CC1.O=C(OC(C)(C)C)N1[C@@H]2c3c4ccccc4[nH]c3C[C@@H]([C@H]2CC)CC1
• 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: 10.1738 ± 0.0002 Å
• b: 10.6826 ± 0.0001 Å
• c: 17.3464 ± 0.0003 Å
• α: 90°
• β: 103.28 ± 0.0016°
• γ: 90°
• Cell volume: 1834.84 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for all reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9903
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No