Information card for entry 4028866

Structure parameters

• Chemical name: (E)-3-(benzo[d][1,3]dioxol-5-ylmethylene)-2-methylisoindolin-1-one
• Formula: C17 H13 N O3
• Calculated formula: C17 H13 N O3
• SMILES: C1(=O)N(C)C(=C/c2cc3OCOc3cc2)/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: 7.9701 ± 0.0009 Å
• b: 16.241 ± 0.002 Å
• c: 10.4629 ± 0.0011 Å
• α: 90°
• β: 87.44 ± 0.005°
• γ: 90°
• Cell volume: 1353 ± 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No