Information card for entry 2209765

Structure parameters

• Chemical name: (R)-(-)-8-Hydroxy-3-methyl-3,4-dihydro-lH-2-benzopyran-l-one
• Formula: C10 H10 O3
• Calculated formula: C10 H10 O3
• SMILES: O1C(=O)c2c(O)cccc2C[C@H]1C
• Title of publication: An orthorhombic modification of (<i>R</i>)-({-})-8-hydroxy-3-methyl-3,4-dihydro-1<i>H</i>-2-benzopyran-1-one [(<i>R</i>)-({-})-mellein]
• Authors of publication: Flörke, Ulrich; Krohn, Karsten; Zia‒Ullah; Hussain, Hiayat
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3539 - o3541
• a: 15.193 ± 0.004 Å
• b: 7.28 ± 0.002 Å
• c: 7.538 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 833.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes