Information card for entry 2236928

Structure parameters

• Chemical name: 2-(2-Hydroxypropan-2-yl)-6-(prop-2-ynyloxy)-1-benzofuran-3(2<i>H</i>)-one
• Formula: C14 H14 O4
• Calculated formula: C14 H14 O4
• SMILES: C#CCOc1ccc2c(c1)OC(C2=O)C(C)(C)O
• Title of publication: 2-(2-Hydroxypropan-2-yl)-6-(prop-2-ynyloxy)-1-benzofuran-3(2<i>H</i>)-one
• Authors of publication: Kinfe, Henok H.; Belay, Yonas H.; Phasha, Zanele H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3379
• a: 5.4199 ± 0.0002 Å
• b: 9.0785 ± 0.0003 Å
• c: 12.3555 ± 0.0004 Å
• α: 85.758 ± 0.002°
• β: 80.455 ± 0.002°
• γ: 81.829 ± 0.002°
• Cell volume: 592.65 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0335
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes