Information card for entry 2212276

Structure parameters

• Chemical name: 6-hydroxyflavanone
• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: Oc1ccc2c(c1)C(=O)CC(O2)c1ccccc1
• Title of publication: Disordered 6-hydroxyflavanone
• Authors of publication: Agata Białońska; Zbigniew Ciunik; Edyta Kostrzewa-Susłow; Jadwiga Dmochowska-Gładysz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o430 - o431
• a: 5.251 ± 0.002 Å
• b: 21.809 ± 0.004 Å
• c: 10.025 ± 0.003 Å
• α: 90°
• β: 93.34 ± 0.03°
• γ: 90°
• Cell volume: 1146.1 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes