Information card for entry 2022183

Structure parameters

• Chemical name: (<i>E</i>)-3-(4-Methoxybenzylidene)-2-phenylchroman-4-one
• Formula: C23 H18 O3
• Calculated formula: C23 H18 O3
• SMILES: O1C(C(=C\c2ccc(OC)cc2)/C(=O)c2ccccc12)c1ccccc1
• Title of publication: The relationship between Hirshfeld potential and cytotoxic activity: a study along a series of flavonoid and chromanone derivatives
• Authors of publication: Małecka, Magdalena; Kusz, Joachim; Eriksson, Lars; Adamus-Grabicka, Angelika; Budzisz, Elżbieta
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• a: 23.4111 ± 0.0003 Å
• b: 8.0027 ± 0.0001 Å
• c: 28.1094 ± 0.0005 Å
• α: 90°
• β: 97.156 ± 0.001°
• γ: 90°
• Cell volume: 5225.33 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes