Information card for entry 2209006

Structure parameters

• Chemical name: 3-(4-Hexyloxyphenyl)isobenzofuran-1(3H)-one
• Formula: C20 H22 O3
• Calculated formula: C20 H22 O3
• SMILES: O1C(=O)c2c(C1c1ccc(OCCCCCC)cc1)cccc2
• Title of publication: 3-(4-Hexyloxyphenyl)isobenzofuran-1(3<i>H</i>)-one
• Authors of publication: M. Vijayan; K. Chinnakali; P. Amaladass; A. K. Mohanakrishnan; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1941 - o1943
• a: 6.1212 ± 0.0004 Å
• b: 7.7822 ± 0.0005 Å
• c: 19.9815 ± 0.0011 Å
• α: 83.225 ± 0.004°
• β: 83.736 ± 0.003°
• γ: 69.062 ± 0.003°
• Cell volume: 880.48 ± 0.1 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1867
• 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: Yes