Information card for entry 2240863

Structure parameters

• Chemical name: 2-(4-<i>tert</i>-Butylphenyl)-3-hydroxy-4<i>H</i>-chromen-4-one
• Formula: C19 H18 O3
• Calculated formula: C19 H18 O3
• SMILES: c1(c(c(=O)c2ccccc2o1)O)c1ccc(cc1)C(C)(C)C
• Title of publication: Crystal structure of 2-(4-<i>tert</i>-butylphenyl)-3-hydroxy-4<i>H</i>-chromen-4-one
• Authors of publication: Narita, Fuka; Takura, Akihiro; Fujihara, Takashi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 824 - 826
• a: 15.9735 ± 0.0019 Å
• b: 6.1467 ± 0.0007 Å
• c: 16.963 ± 0.002 Å
• α: 90°
• β: 113.73 ± 0.001°
• γ: 90°
• Cell volume: 1524.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes