Information card for entry 2016651

Structure parameters

• Common name: 7-Hydroxy-5-methoxy-6,8-dimethylflavanone
• Chemical name: (2S)-7-hydroxy-5-methoxy-6,8-dimethyl-2-phenyl-3,4-dihydrochromen-4(2H)-one
• Formula: C18 H18 O4
• Calculated formula: C18 H18 O4
• SMILES: COc1c2C(=O)CC(Oc2c(c(c1C)O)C)c1ccccc1
• Title of publication: 7-Hydroxy-5-methoxy-6,8-dimethylflavanone: a natural flavonoid
• Authors of publication: Dacunha-Marinho, Bruno; Martínez, Ana; Estévez, Ramón J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o353 - o356
• a: 12.6503 ± 0.0005 Å
• b: 17.177 ± 0.0005 Å
• c: 7.1379 ± 0.0003 Å
• α: 90°
• β: 105.009 ± 0.002°
• γ: 90°
• Cell volume: 1498.11 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes