Information card for entry 2233180

Structure parameters

• Chemical name: 3,3-Dimethyl-2-benzofuran-1(3<i>H</i>)-one
• Formula: C10 H10 O2
• Calculated formula: C10 H10 O2
• SMILES: O=C1OC(c2c1cccc2)(C)C
• Title of publication: 3,3-Dimethyl-2-benzofuran-1(3<i>H</i>)-one
• Authors of publication: Siddegowda, M. S.; Butcher, Ray J.; Yıldırım, Sema Ozturk; Akkurt, Mehmet; Yathirajan, H. S.; Ramesha, A. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o113
• a: 14.3537 ± 0.0009 Å
• b: 7.0069 ± 0.0005 Å
• c: 8.2605 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 830.8 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes