Information card for entry 2205477

Structure parameters

• Chemical name: (Z)-3-(4-Methoxybenzylidene)-2-methylisoindolin-1-one
• Formula: C17 H15 N O2
• Calculated formula: C17 H15 N O2
• SMILES: O=C1N(C(=C/c2ccc(OC)cc2)\c2ccccc12)C
• Title of publication: (<i>Z</i>)-3-(4-Methoxybenzylidene)-2-methylisoindolin-1-one
• Authors of publication: Warzecha, Klaus-Dieter; Neudörfl, Jörg M.; Griesbeck, Axel G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1074 - o1075
• a: 9.975 ± 0.0005 Å
• b: 14.6856 ± 0.0007 Å
• c: 10.1388 ± 0.0005 Å
• α: 90°
• β: 116.812 ± 0.002°
• γ: 90°
• Cell volume: 1325.55 ± 0.12 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: 0.0694
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes