Information card for entry 1546700

Structure parameters

• Chemical name: 5-Hydroxy-2-phenyl-7-(prop-2-yn-1-yloxy)-4<i>H</i>-chromen-4-one
• Formula: C18 H12 O4
• Calculated formula: C18 H12 O4
• SMILES: c1c(cc(c2c1OC(=CC2=O)c1ccccc1)O)OCC#C
• Title of publication: 5-Hydroxy-2-phenyl-7-(prop-2-yn-1-yloxy)-4<i>H</i>-chromen-4-one
• Authors of publication: Yang, Fan; Li, Yang; Zhou, Shu-Jing
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: x170490
• a: 7.2074 ± 0.001 Å
• b: 13.1851 ± 0.0015 Å
• c: 14.848 ± 0.002 Å
• α: 90°
• β: 102.505 ± 0.014°
• γ: 90°
• Cell volume: 1377.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes