Information card for entry 2016813

Structure parameters

• Chemical name: <i>threo</i>-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)-1-propanol
• Formula: C17 H20 O5
• Calculated formula: C17 H20 O5
• SMILES: O(c1cc(ccc1O)[C@@H](O)[C@H](Oc1c(OC)cccc1)C)C.O(c1cc(ccc1O)[C@H](O)[C@@H](Oc1c(OC)cccc1)C)C
• Title of publication: Conformation of 1-aryl-2-aryloxy-1-propanols: <i>threo</i>-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)-1-propanol
• Authors of publication: Langer, Vratislav; Li, Shiming; Lundquist, Knut
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o558 - o560
• a: 23.2847 ± 0.0011 Å
• b: 12.1184 ± 0.0006 Å
• c: 5.5709 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1571.96 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1122
• 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: No
• Has Fobs: Yes