Information card for entry 2207749

Structure parameters

• Chemical name: 3-(Anthracen-9-yl)-3H-isobenzofuran-1-one
• Formula: C22 H14 O2
• Calculated formula: C22 H14 O2
• SMILES: c12c(c3c(cc1cccc2)cccc3)[C@@H]1OC(=O)c2c1cccc2
• Title of publication: 3-(Anthracen-9-yl)-3<i>H</i>-isobenzofuran-1-one
• Authors of publication: K. Palani; P. Amaladass; A. K. Mohanakrishnan; M. N. Ponnuswamy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o55 - o57
• a: 9.961 ± 0.004 Å
• b: 10.677 ± 0.005 Å
• c: 14.073 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1496.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes