Information card for entry 4028867

Structure parameters

• Chemical name: (E)-3-(4-fluorobenzylidene)-2-methylisoindolin-1-one
• Formula: C16 H12 F N O
• Calculated formula: C16 H12 F N O
• SMILES: N1(C)C(=O)c2ccccc2C\1=C/c1ccc(F)cc1
• Title of publication: Reductive Coupling of Phthalimides with Ketones and Aldehydes by Low-Valent Titanium: One-Pot Synthesis of Alkylideneisoindolin-1-ones
• Authors of publication: Naoki Kise; Yusuke Kawano; Toshihiko Sakurai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12453 - 12459
• a: 9.5792 ± 0.0007 Å
• b: 11.4148 ± 0.0009 Å
• c: 11.4639 ± 0.0007 Å
• α: 90°
• β: 93.012 ± 0.004°
• γ: 90°
• Cell volume: 1251.78 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0518
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No