Information card for entry 1516773

Structure parameters

• Formula: C22 H20 N2 O2
• Calculated formula: C22 H20 N2 O2
• SMILES: N1(C(=O)[C@H]2[C@@H]3N([C@H]([C@H]2C1=O)c1c3cccc1)C/C=C/c1ccccc1)C
• Title of publication: Gold-Catalyzed [1,5]-Hydride Shift onto Unactivated Alkynes To Trigger an Intermolecular Diels-Alder Reaction.
• Authors of publication: Wu, Xiang; Chen, Shu-Sen; Hu, Yue; Gong, Liu-Zhu
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3820
• a: 10.6163 ± 0.0002 Å
• b: 8.2221 ± 0.0002 Å
• c: 20.1917 ± 0.0004 Å
• α: 90°
• β: 97.374 ± 0.002°
• γ: 90°
• Cell volume: 1747.92 ± 0.06 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No