Information card for entry 2239855

Structure parameters

• Chemical name: Ethyl 2-(diethoxyphosphoryl)-2-(2,3,4-trimethoxyphenyl)acetate
• Formula: C17 H27 O8 P
• Calculated formula: C17 H27 O8 P
• SMILES: P(=O)(C(c1ccc(c(c1OC)OC)OC)C(=O)OCC)(OCC)OCC
• Title of publication: Crystal structure of ethyl 2-(diethoxyphosphoryl)-2-(2,3,4-trimethoxyphenyl)acetate
• Authors of publication: Schubert, Moritz; Schollmeyer, Dieter; Waldvogel, Siegfried R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o897 - o898
• a: 9.6314 ± 0.0014 Å
• b: 23.749 ± 0.004 Å
• c: 8.8155 ± 0.0014 Å
• α: 90°
• β: 104.117 ± 0.004°
• γ: 90°
• Cell volume: 1955.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0768
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes