Information card for entry 2228822

Structure parameters

• Chemical name: 1-[3-Methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethanone
• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: O=C(c1ccc(OCC#C)c(OC)c1)C
• Title of publication: 1-[3-Methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethanone
• Authors of publication: Zhang, Chun-Hua; Zhao, Jing-Min; Chen, Bao-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o150
• a: 12.152 ± 0.002 Å
• b: 8.987 ± 0.0018 Å
• c: 10.179 ± 0.002 Å
• α: 90°
• β: 103.86 ± 0.03°
• γ: 90°
• Cell volume: 1079.3 ± 0.4 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: 0.0808
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes