Information card for entry 2219415

Structure parameters

• Chemical name: 3-(5,6,7,8-Tetrahydro-2-naphthyl)isobenzofuran-1(3<i>H</i>)-one
• Formula: C18 H16 O2
• Calculated formula: C18 H16 O2
• SMILES: O=C1OC(c2c1cccc2)c1ccc2c(c1)CCCC2
• Title of publication: 3-(5,6,7,8-Tetrahydro-2-naphthyl)isobenzofuran-1(3<i>H</i>)-one
• Authors of publication: Kitamura, Chitoshi; Kawase, Takeshi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1696
• a: 11.295 ± 0.0011 Å
• b: 15.8251 ± 0.001 Å
• c: 7.8092 ± 0.001 Å
• α: 90°
• β: 109.097 ± 0.001°
• γ: 90°
• Cell volume: 1319 ± 0.2 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes