Information card for entry 4024517

Structure parameters

• Formula: C18 H15 N O2
• Calculated formula: C18 H15 N O2
• SMILES: O=C1N(c2c(C/1=C/1OCc3ccccc13)cc(cc2)C)C
• Title of publication: Synthesis of (E)-3-(Isobenzofuran-3(1H)-ylidene)indolin-2-ones by the Palladium-Catalyzed Intramolecular C-H Functionalization Process
• Authors of publication: Peng Peng; Bo-Xiao Tang; Shao-Feng Pi; Yun Liang; Jin-Heng Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3569 - 3572
• a: 12.5969 ± 0.0017 Å
• b: 7.898 ± 0.001 Å
• c: 14.3767 ± 0.0019 Å
• α: 90°
• β: 105.711 ± 0.002°
• γ: 90°
• Cell volume: 1376.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No