Information card for entry 4025144

Structure parameters

• Formula: C21 H15 N O
• Calculated formula: C21 H15 N O
• SMILES: O1C(=Cc2c(C1=Nc1ccccc1)cccc2)c1ccccc1
• Title of publication: Highly Efficient Access to Iminoisocoumarins and α-Iminopyrones via AgOTf-Catalyzed Intramolecular Enyne-Amide Cyclization
• Authors of publication: Ming Bian; Weijun Yao; Hanfeng Ding; Cheng Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 269 - 272
• a: 18.464 ± 0.007 Å
• b: 8.956 ± 0.003 Å
• c: 18.795 ± 0.009 Å
• α: 90°
• β: 91.8 ± 0.019°
• γ: 90°
• Cell volume: 3106 ± 2 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No