Information card for entry 7227086

Structure parameters

• Chemical name: (Z)-1-phenyl-3-(phenylamino)-4-(4-methylphenyl)but-2-en-1-one
• Formula: C23 H21 N O
• Calculated formula: C23 H21 N O
• Title of publication: Regioselective “hydroamination” of alk-3-ynones with non-symmetrical o-phenylenediamines. Synthesis of diversely substituted 3H-1,5-benzodiazepines via (Z)-3-amino-2-alkenones
• Authors of publication: Young, Jonathon; Schäfer, Christian; Solan, Agnes; Baldrica, Anthony; Belcher, Miranda; Nişanci, Bilal; Wheeler, Kraig A.; R. Trivedi, Evan; Török, Béla; Dembinski, Roman
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 108
• Pages of publication: 107081
• a: 11.9333 ± 0.0003 Å
• b: 6.7797 ± 0.0002 Å
• c: 12.1298 ± 0.0003 Å
• α: 90°
• β: 116.667 ± 0.001°
• γ: 90°
• Cell volume: 876.97 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0332
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No