Information card for entry 2230077

Structure parameters

• Common name: 4-Chromanone
• Chemical name: 2<i>H</i>-Chromen-4(3<i>H</i>)-one
• Formula: C9 H8 O2
• Calculated formula: C9 H8 O2
• SMILES: O1CCC(=O)c2c1cccc2
• Title of publication: 2<i>H</i>-Chromen-4(3<i>H</i>)-one
• Authors of publication: Betz, Richard; McCleland, Cedric; Marchand, Harold
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1151
• a: 7.5538 ± 0.0004 Å
• b: 8.0896 ± 0.0004 Å
• c: 13.041 ± 0.0006 Å
• α: 90°
• β: 115.364 ± 0.003°
• γ: 90°
• Cell volume: 720.08 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes