Information card for entry 2205664

Structure parameters

• Common name: 4-Phthalimidobutoxy Phthalonitrile
• Chemical name: 4-[4-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)butoxy]phthalonitrile
• Formula: C20 H15 N3 O3
• Calculated formula: C20 H15 N3 O3
• SMILES: N#Cc1c(ccc(OCCCCN2C(=O)c3c(C2=O)cccc3)c1)C#N
• Title of publication: 4-[4-(1,3-Dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)butoxy]phthalonitrile
• Authors of publication: Zhu, Xiao-Li; Lin, Mei-Jin; Wang, Jun-Dong; Chen, Nai-Sheng; Huang, Jin-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1214 - o1215
• a: 5.802 ± 0.0003 Å
• b: 13.6911 ± 0.0008 Å
• c: 21.4006 ± 0.0014 Å
• α: 90°
• β: 92.721 ± 0.004°
• γ: 90°
• Cell volume: 1698.06 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0493
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No