Information card for entry 2235883

Structure parameters

• Chemical name: Diethyl 2,2'-(1,4-phenylenedioxy)diacetate
• Formula: C14 H18 O6
• Calculated formula: C14 H18 O6
• SMILES: CCOC(=O)COc1ccc(cc1)OCC(=O)OCC
• Title of publication: Diethyl 2,2'-(1,4-phenylenedioxy)diacetate
• Authors of publication: Husson, Jérôme; Knorr, Michael; Rousselin, Yoann; Kubicki, Marek M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2422
• a: 4.9254 ± 0.0003 Å
• b: 9.7194 ± 0.0005 Å
• c: 14.917 ± 0.0011 Å
• α: 90°
• β: 108.313 ± 0.003°
• γ: 90°
• Cell volume: 677.94 ± 0.07 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes