Information card for entry 2209151

Structure parameters

• Common name: Mellein
• Chemical name: (R)-(-)-8-Hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
• Formula: C10 H10 O3
• Calculated formula: C10 H10 O3
• SMILES: C1(=O)O[C@@H](Cc2cccc(c12)O)C
• Title of publication: (<i>R</i>)-(‒)-8-Hydroxy-3-methyl-3,4-dihydro-1<i>H</i>-2-benzopyran-1-one
• Authors of publication: Efdi, Mai; Koketsu, Mamoru; Ebihara, Masahiro; Ishihara, Hideharu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2135 - o2137
• a: 8.375 ± 0.008 Å
• b: 10.826 ± 0.011 Å
• c: 15.321 ± 0.014 Å
• α: 70.8 ± 0.04°
• β: 75.25 ± 0.05°
• γ: 79.05 ± 0.05°
• Cell volume: 1260 ± 2 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1203
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes