Information card for entry 2230671

Structure parameters

• Common name: Micromelin
• Chemical name: 7-Methoxy-6-[(1<i>R</i>,2<i>R</i>,5<i>R</i>)-5-methyl-4-oxo-3,6- dioxabicyclo[3.1.0]hexan-2-yl]-2<i>H</i>-chromen-2-one
• Formula: C15 H12 O6
• Calculated formula: C15 H12 O6
• SMILES: COc1cc2oc(=O)ccc2cc1[C@H]1OC(=O)[C@]2([C@@H]1O2)C
• Title of publication: Absolute configuration of micromelin
• Authors of publication: Fun, Hoong-Kun; Siridechakorn, Ittipon; Laphookhieo, Surat; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1706 - o1707
• a: 6.7514 ± 0.0002 Å
• b: 23.7537 ± 0.0008 Å
• c: 8.073 ± 0.0003 Å
• α: 90°
• β: 90 ± 0.001°
• γ: 90°
• Cell volume: 1294.67 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes