Information card for entry 2014892

Structure parameters

• Chemical name: threo-2-(2,6-Dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane- 1,3-diol
• Formula: C19 H24 O8
• Calculated formula: C19 H24 O8
• SMILES: O(c1cc(cc(OC)c1O)[C@@H](O)[C@H](Oc1c(OC)cccc1OC)CO)C.O(c1cc(cc(OC)c1O)[C@H](O)[C@@H](Oc1c(OC)cccc1OC)CO)C
• Title of publication: <i>threo</i>-2-(2,6-Dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol: a conformational study
• Authors of publication: Lundquist, Knut; Li, Shi-Ming; Langer, Vratislav
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o256 - o258
• a: 24.0634 ± 0.0001 Å
• b: 7.3465 ± 0.0001 Å
• c: 22.4459 ± 0.0003 Å
• α: 90°
• β: 114.332 ± 0.001°
• γ: 90°
• Cell volume: 3615.56 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes