Information card for entry 2239152

Structure parameters

• Chemical name: 1-[2-Hydroxy-4-(prop-2-yn-1-yloxy)phenyl]ethan-one
• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: C#CCOc1ccc(c(c1)O)C(=O)C
• Title of publication: 1-[2-Hydroxy-4-(prop-2-yn-1-yloxy)phenyl]ethanone
• Authors of publication: Selvarani, V.; Neelakantan, M. A.; Srinivasan, T.; Velmurugan, D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o24
• a: 4.9975 ± 0.0002 Å
• b: 10.4305 ± 0.0004 Å
• c: 18.8467 ± 0.0007 Å
• α: 90°
• β: 97.257 ± 0.002°
• γ: 90°
• Cell volume: 974.54 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes