Information card for entry 4036501

Structure parameters

• Formula: C17 H12 F N3 O
• Calculated formula: C17 H12 F N3 O
• SMILES: c12c(cccc1cccn2)NC(=O)/C=C\c1cnc(cc1)F
• Title of publication: Pd(OAc)2-Catalyzed, AgOAc-Promoted Z Selective Directed β-Arylation of Acrylamide Systems and Stereoselective Construction of Z-Cinnamamide Scaffolds.
• Authors of publication: Parella, Ramarao; Babu, Srinivasarao Arulananda
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12379 - 12396
• a: 12.6317 ± 0.0013 Å
• b: 15.1405 ± 0.0016 Å
• c: 7.116 ± 0.0008 Å
• α: 90°
• β: 94.535 ± 0.005°
• γ: 90°
• Cell volume: 1356.7 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1627
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2348
• Weighted residual factors for all reflections included in the refinement: 0.3668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No