Information card for entry 2201098

Structure parameters

• Chemical name: threo-1-(3,4-Dimethoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol
• Formula: C18 H22 O6
• Calculated formula: C18 H22 O6
• SMILES: O(c1cc(ccc1OC)[C@@H](O)[C@H](Oc1c(OC)cccc1)CO)C.O(c1cc(ccc1OC)[C@H](O)[C@@H](Oc1c(OC)cccc1)CO)C
• Title of publication: <i>threo</i>-1-(3,4-Dimethoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol
• Authors of publication: Langer, Vratislav; Lundquist, Knut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o433 - o435
• a: 13.7932 ± 0.0002 Å
• b: 4.6909 ± 0.0001 Å
• c: 25.2138 ± 0.0003 Å
• α: 90°
• β: 93.06°
• γ: 90°
• Cell volume: 1629.07 ± 0.05 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes