Information card for entry 2226160

Structure parameters

• Common name: 6-Propionoxyflavanone
• Chemical name: 4-Oxo-2-phenylchroman-6-yl propionate
• Formula: C18 H16 O4
• Calculated formula: C18 H16 O4
• SMILES: CCC(=O)Oc1ccc2c(c1)C(=O)CC(O2)c1ccccc1
• Title of publication: 4-Oxo-2-phenylchroman-6-yl propionate
• Authors of publication: Kostrzewa-Susłow, Edyta; Białońska, Agata; Janeczko, Tomasz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1401
• a: 7.863 ± 0.002 Å
• b: 17.876 ± 0.004 Å
• c: 10.731 ± 0.002 Å
• α: 90°
• β: 101.28 ± 0.03°
• γ: 90°
• Cell volume: 1479.2 ± 0.6 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: 0.2213
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes