Information card for entry 2234147

Structure parameters

• Common name: 6,6'-(Pentane-1,1-diyl)bis(5-hydroxy-2-(hydroxymethyl)-4<i>H</i>-pyran-4-one)
• Chemical name: 3,3'-Dihydroxy-6,6'-bis(hydroxymethyl)-2,2'-(pentane-1,1-diyl)di- 4<i>H</i>-pyran-4-one
• Formula: C17 H20 O8
• Calculated formula: C17 H20 O8
• SMILES: CCCCC(c1oc(CO)cc(=O)c1O)c1oc(CO)cc(=O)c1O
• Title of publication: 3,3'-Dihydroxy-6,6'-bis(hydroxymethyl)-2,2'-(pentane-1,1-diyl)di-4<i>H</i>-pyran-4-one
• Authors of publication: Liu, Mu-Song; Hu, Pan-Pan; Zhou, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1064
• a: 6.4234 ± 0.0003 Å
• b: 9.2394 ± 0.0004 Å
• c: 15.8494 ± 0.0007 Å
• α: 79.993 ± 0.001°
• β: 86.689 ± 0.002°
• γ: 66.622 ± 0.001°
• Cell volume: 850.22 ± 0.07 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes