Information card for entry 7155888

Structure parameters

• Chemical name: (Z)-4-Allyl-N-butyl-3-phenyl-1H-isochromen-1-imine
• Formula: C22 H23 N O
• Calculated formula: C22 H23 N O
• SMILES: O1C(=C(c2c(/C1=N/CCCC)cccc2)CC=C)c1ccccc1
• Title of publication: On the Regiochemical Differences between Pd-Catalyzed Heterocyclization-Allylation and -Arylation Reactions of Alkynylbenzamides: Preparation of 4-Allyl-isochromen-1-imines and Computational Study
• Authors of publication: Alvarez, Rosana; Vilar, Unai; Madich, Youssef; Aurrecoechea, Jose M.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 5.8282 ± 0.0001 Å
• b: 12.018 ± 0.0002 Å
• c: 24.9007 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1744.13 ± 0.05 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0357
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No