Information card for entry 4036103

Structure parameters

• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: N1C(=O)c2ccccc2/C1=C\C(=O)OCC
• Title of publication: Stereoselective synthesis of 3-methyleneisoindolin-1-ones via base-catalyzed intermolecular reactions of electron-deficient alkynes with N-hydroxyphthalimides.
• Authors of publication: Chen, Xin; Ge, Fei-Fei; Lu, Tao; Zhou, Qing-Fa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 3295 - 3301
• a: 13.625 ± 0.003 Å
• b: 5.326 ± 0.0011 Å
• c: 15.273 ± 0.003 Å
• α: 90°
• β: 106.71 ± 0.03°
• γ: 90°
• Cell volume: 1061.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0855
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No