Information card for entry 2238618

Structure parameters

• Chemical name: 2-Benzyl-5-methoxyisoindoline-1,3-dione
• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: C1(=O)N(C(=O)c2cc(OC)ccc12)Cc1ccccc1
• Title of publication: 2-Benzyl-5-methoxyisoindoline-1,3-dione
• Authors of publication: Vila, Noemi; Costas-Lago, María Carmen; Besada, Pedro; Terán, Carmen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1594 - o1595
• a: 8.476 ± 0.004 Å
• b: 5.264 ± 0.003 Å
• c: 28.295 ± 0.013 Å
• α: 90°
• β: 93.589 ± 0.009°
• γ: 90°
• Cell volume: 1260 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0952
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No