Information card for entry 1513552

Structure parameters

• Formula: C21 H17 N O3
• Calculated formula: C21 H17 N O3
• SMILES: O=C(C(=C\c1ccc(cc1)C#N)\C(=C/c1ccccc1)OC(=O)C)C
• Title of publication: Phosphine-mediated regio- and stereoselective hydrocarboxylation of enynes.
• Authors of publication: Li, Wenbo; Zhang, Junliang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 162 - 165
• a: 11.033 ± 0.002 Å
• b: 7.4849 ± 0.0013 Å
• c: 21.792 ± 0.004 Å
• α: 90°
• β: 96.722 ± 0.006°
• γ: 90°
• Cell volume: 1787.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0688
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No