Information card for entry 2022184

Structure parameters

• Chemical name: (<i>E</i>)-3-Benzylidenechroman-4-one
• Formula: C16 H12 O2
• Calculated formula: C16 H12 O2
• SMILES: O1c2c(C(=O)C(=C\c3ccccc3)\C1)cccc2
• 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: 7.7718 ± 0.0003 Å
• b: 8.6069 ± 0.0003 Å
• c: 9.0857 ± 0.0003 Å
• α: 89.744 ± 0.003°
• β: 84.862 ± 0.003°
• γ: 74.199 ± 0.003°
• Cell volume: 582.31 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0458
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes