Information card for entry 2225332

Structure parameters

• Chemical name: Methyl 3,5-bis[(4-hydroxymethyl-2-methoxyphenoxy)methyl]benzoate
• Formula: C26 H28 O8
• Calculated formula: C26 H28 O8
• SMILES: O(c1c(OC)cc(cc1)CO)Cc1cc(cc(c1)C(=O)OC)COc1ccc(cc1OC)CO
• Title of publication: Methyl 3,5-bis[(4-hydroxymethyl-2-methoxyphenoxy)methyl]benzoate
• Authors of publication: Arshad, Muhammad Nadeem; Mough, Scott T.; Goeltz, John C.; Holman, K. Travis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o703
• a: 4.7707 ± 0.0012 Å
• b: 14.844 ± 0.004 Å
• c: 16.349 ± 0.004 Å
• α: 99.801 ± 0.005°
• β: 95.692 ± 0.005°
• γ: 92.821 ± 0.005°
• Cell volume: 1132.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes