Information card for entry 2243206

Structure parameters

• Chemical name: (<i>E</i>)-3-(4-Hydroxybenzylidene)chroman-4-one
• Formula: C16 H12 O3
• Calculated formula: C16 H12 O3
• SMILES: Oc1ccc(cc1)/C=C1/C(=O)c2c(OC1)cccc2
• Title of publication: Crystal structures of (<i>E</i>)-3-(4-hydroxybenzylidene)chroman-4-one and (<i>E</i>)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one
• Authors of publication: Suchojad, Kamil; Dołega, Anna; Adamus-Grabicka, Angelika; Budzisz, Elżbieta; Małecka, Magdalena
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• Pages of publication: 1907 - 1913
• a: 3.851 ± 0.0002 Å
• b: 22.2541 ± 0.0011 Å
• c: 13.7837 ± 0.0009 Å
• α: 90°
• β: 96.766 ± 0.005°
• γ: 90°
• Cell volume: 1173.04 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0874
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes