Information card for entry 1504780

Structure parameters

• Formula: C17 H16 N2 O2
• Calculated formula: C17 H16 N2 O2
• SMILES: N#CC1(C(=CCC1CC(=O)OCC)c1ccccc1)C#N
• Title of publication: An unexpected phosphine-catalyzed [3 + 2] annulation. Synthesis of highly functionalized cyclopentenes.
• Authors of publication: Lu, Zheng; Zheng, Suqing; Zhang, Xumu; Lu, Xiyan
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 15
• Pages of publication: 3267 - 3270
• a: 7.8235 ± 0.0007 Å
• b: 18.7193 ± 0.0018 Å
• c: 20.708 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3032.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.143
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No