Information card for entry 1549803

Structure parameters

• Chemical name: 3-Hydroxy-2-(4-methylphenyl)-4<i>H</i>-chromen-4-one
• Formula: C16 H12 O3
• Calculated formula: C16 H12 O3
• SMILES: O1C(=C(O)C(=O)c2ccccc12)c1ccc(cc1)C
• Title of publication: 3-Hydroxy-2-(4-methylphenyl)-4<i>H</i>-chromen-4-one
• Authors of publication: Padgett, Clifford W.; Lynch, Will E.; Sheriff, Kirkland; Dean, Raven; Zingales, Sarah
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: x181138
• a: 13.2958 ± 0.0013 Å
• b: 5.1981 ± 0.0004 Å
• c: 18.8162 ± 0.0015 Å
• α: 90°
• β: 109.212 ± 0.009°
• γ: 90°
• Cell volume: 1228.02 ± 0.19 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes