Information card for entry 2221950

Structure parameters

• Chemical name: <i>threo</i>-2-(2,6-Dimethoxyphenoxy)-1-(4-ethoxy-3-methoxyphenyl)propane-\ 1,3-diol
• Formula: C20 H26 O7
• Calculated formula: C20 H26 O7
• SMILES: CCOc1ccc(cc1OC)[C@H]([C@H](Oc1c(OC)cccc1OC)CO)O.CCOc1ccc(cc1OC)[C@@H]([C@@H](Oc1c(OC)cccc1OC)CO)O
• Title of publication: <i>threo</i>-2-(2,6-Dimethoxyphenoxy)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diol
• Authors of publication: Ishizuka, Kentaro; Ando, Daisuke; Watanabe, Takashi; Nakamura, Masaharu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1389 - o1390
• a: 9.929 ± 0.004 Å
• b: 28.066 ± 0.01 Å
• c: 13.985 ± 0.005 Å
• α: 90°
• β: 100.954 ± 0.002°
• γ: 90°
• Cell volume: 3826 ± 2 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes