Information card for entry 2021981

Structure parameters

• Chemical name: (2<i>E</i>)-1-(2-Hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• SMILES: O(C)c1ccc(/C=C/C(=O)c2ccccc2O)cc1
• 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: 25.297 ± 0.002 Å
• b: 4.0469 ± 0.0002 Å
• c: 12.639 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1293.9 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes