Information card for entry 2022181

Structure parameters

• Chemical name: (<i>E</i>)-3-(4-Methylbenzylidene)-2-phenylchroman-4-one
• Formula: C23 H18 O2
• Calculated formula: C23 H18 O2
• SMILES: O1C(/C(=C\c2ccc(cc2)C)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: 16.6799 ± 0.0005 Å
• b: 7.9102 ± 0.0002 Å
• c: 13.1511 ± 0.0003 Å
• α: 90°
• β: 98.558 ± 0.003°
• γ: 90°
• Cell volume: 1715.85 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 ± 0.11 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: 0.0497
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes