Information card for entry 2229391

Structure parameters

• Chemical name: (<i>E</i>)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one monohydrate
• Formula: C15 H14 O5
• Calculated formula: C15 H14 O5
• SMILES: c1(c(cc(cc1)O)O)C(=O)/C=C/c1ccc(cc1)O.O
• Title of publication: (<i>E</i>)-1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one monohydrate
• Authors of publication: Wang, Jian-Guo; Wu, Lin; Zhong, Chan-Juan; Ouyang, Zhao-Hui; Yi, De-Lian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o732
• a: 11.489 ± 0.002 Å
• b: 9.5903 ± 0.0017 Å
• c: 12.498 ± 0.002 Å
• α: 90°
• β: 103.649 ± 0.003°
• γ: 90°
• Cell volume: 1338.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes