Information card for entry 2022182

Structure parameters

• Chemical name: (<i>E</i>)-3-(3-Methylbenzylidene)-2-phenylchroman-4-one
• Formula: C23 H18 O2
• Calculated formula: C23 H18 O2
• SMILES: O1C(c2ccccc2)C(=C\c2cccc(c2)C)/C(=O)c2c1cccc2
• 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: 8.9094 ± 0.0003 Å
• b: 9.6578 ± 0.0003 Å
• c: 10.9044 ± 0.0004 Å
• α: 104.378 ± 0.003°
• β: 109.425 ± 0.003°
• γ: 91.902 ± 0.003°
• Cell volume: 850.24 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes