Information card for entry 4028869

Structure parameters

• Chemical name: (Z)-3-(2-methoxybenzylidene)isoindolin-1-one
• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• SMILES: C1(=O)NC(=C\c2c(OC)cccc2)/c2ccccc12
• 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: 7.135 ± 0.0009 Å
• b: 9.5257 ± 0.0015 Å
• c: 10.5396 ± 0.0018 Å
• α: 101.925 ± 0.006°
• β: 109.686 ± 0.007°
• γ: 104.211 ± 0.005°
• Cell volume: 620.11 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No