Information card for entry 2228174

Structure parameters

• Chemical name: 5-Hydroxy-7-phenyl-5-(prop-2-yn-1-yl)-5,6-dihydro-1-benzofuran-2(4<i>H</i>)-one monohydrate
• Formula: C17 H16 O4
• Calculated formula: C17 H16 O4
• SMILES: OC1(CC2=CC(=O)OC2=C(C1)c1ccccc1)CC#C.O
• Title of publication: 5-Hydroxy-7-phenyl-5-(prop-2-yn-1-yl)-5,6-dihydro-1-benzofuran-2(4<i>H</i>)-one monohydrate
• Authors of publication: Torre-Fernández, Laura; Suero, Marcos G.; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2834
• a: 9.1585 ± 0.0002 Å
• b: 9.216 ± 0.0003 Å
• c: 17.4628 ± 0.0005 Å
• α: 90°
• β: 91.145 ± 0.002°
• γ: 90°
• Cell volume: 1473.65 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0968
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes