Information card for entry 2226684

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-2-methylbut-3-yn-2-ol
• Formula: C12 H14 O2
• Calculated formula: C12 H14 O2
• SMILES: O(c1ccc(cc1)C#CC(O)(C)C)C
• Title of publication: 4-(4-Methoxyphenyl)-2-methylbut-3-yn-2-ol
• Authors of publication: Eissmann, Frank; Kafurke, Uwe; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1866
• a: 16.039 ± 0.0013 Å
• b: 5.8399 ± 0.0005 Å
• c: 22.5298 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2110.3 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes