Information card for entry 7154164

Structure parameters

• Formula: C16 H13 F N2
• Calculated formula: C16 H13 F N2
• SMILES: Fc1ccc(/C(C#N)=C/NCc2ccccc2)cc1
• Title of publication: Sc(OTf)3-mediated 1,3-dipolar cycloaddition-ring cleavage-rearrangement: a highly stereoselective access to Z-β-enaminonitriles.
• Authors of publication: Wang, Ying-chun; Xie, Yu-yang; Tan, Xian-chun; Wang, Heng-shan; Pan, Ying-ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 513 - 519
• a: 5.8434 ± 0.0017 Å
• b: 10.203 ± 0.003 Å
• c: 22.194 ± 0.006 Å
• α: 90°
• β: 94.84 ± 0.005°
• γ: 90°
• Cell volume: 1318.5 ± 0.7 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: 0.0514
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No