Information card for entry 2201544

Structure parameters

• Chemical name: 1-(4-methoxyphenyl)-but-3-yn-1-ol
• Formula: C11 H12 O2
• Calculated formula: C11 H12 O2
• SMILES: OC(CC#C)c1ccc(OC)cc1
• Title of publication: 1-(4-Methoxyphenyl)but-3-yn-1-ol
• Authors of publication: Bats, Jan W.; Fischer, Dirk; Hashmi, A. Stephen K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o735 - o737
• a: 14.734 ± 0.003 Å
• b: 6.5429 ± 0.0009 Å
• c: 20.907 ± 0.003 Å
• α: 90°
• β: 103.793 ± 0.009°
• γ: 90°
• Cell volume: 1957.4 ± 0.6 ų
• Cell temperature: 144 ± 2 K
• Ambient diffraction temperature: 144 ± 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: 0.1127
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes