Information card for entry 2021982

Structure parameters

• Chemical name: (2<i>E</i>)-1-(2-Hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: c1(O)ccc(cc1)/C=C/C(=O)c1c(O)cccc1
• Title of publication: Interactions in flavanone and chalcone derivatives: Hirshfeld surface analysis, energy frameworks and global reactivity descriptors
• Authors of publication: Małecka, Magdalena; Checińska, Lilianna; Kusz, Joachim; Biernacka, Marta; Kupcewicz, Bogumiła
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 3.9413 ± 0.0002 Å
• b: 17.3664 ± 0.0008 Å
• c: 17.236 ± 0.0009 Å
• α: 90°
• β: 94.504 ± 0.005°
• γ: 90°
• Cell volume: 1176.1 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes