Information card for entry 2206181

Structure parameters

• Common name: guaiphenesin
• Chemical name: 3-(2-Methoxyphenoxy)propane-1,2-diol
• Formula: C10 H14 O4
• Calculated formula: C10 H14 O4
• SMILES: COc1ccccc1OC[C@H](CO)O
• Title of publication: 3-(2-Methoxyphenoxy)propane-1,2-diol
• Authors of publication: Yongli Wang; Ming Li; Lijun Liu; Lina Zhou; Jingkang Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o1999 - o2000
• a: 4.9836 ± 0.001 Å
• b: 7.6562 ± 0.0015 Å
• c: 25.698 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 980.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes