Information card for entry 4028863

Structure parameters

• Chemical name: 3-(propan-2-ylidene)isoindolin-1-one
• Formula: C11 H11 N O
• Calculated formula: C11 H11 N O
• SMILES: N1C(=O)c2ccccc2C1=C(C)C
• 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: 8.7086 ± 0.0012 Å
• b: 5.7304 ± 0.0006 Å
• c: 17.984 ± 0.002 Å
• α: 90°
• β: 101.455 ± 0.006°
• γ: 90°
• Cell volume: 879.59 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No