Information card for entry 2237194

Structure parameters

• Chemical name: 4-(Prop-2-yn-1-yloxy)benzaldehyde
• Formula: C10 H8 O2
• Calculated formula: C10 H8 O2
• SMILES: O=Cc1ccc(OCC#C)cc1
• Title of publication: 4-(Prop-2-yn-1-yloxy)benzaldehyde
• Authors of publication: Doi, Ikue; Okuno, Tsunehisa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o125
• a: 7.906 ± 0.003 Å
• b: 7.385 ± 0.002 Å
• c: 14.036 ± 0.005 Å
• α: 90°
• β: 102.025 ± 0.005°
• γ: 90°
• Cell volume: 801.5 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0368
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes