Information card for entry 2236881

Structure parameters

• Chemical name: 2,2'-[4-Acetyl-1,3-phenylenebis(oxy)]diacetic acid
• Formula: C12 H12 O7
• Calculated formula: C12 H12 O7
• SMILES: c1(cc(ccc1C(=O)C)OCC(=O)O)OCC(=O)O
• Title of publication: 2,2'-[4-Acetyl-1,3-phenylenebis(oxy)]diacetic acid
• Authors of publication: Wang, Jian-Guo; Yan, Ping; Zhong, Chan-juan; Yu, Guo-zhen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3470
• a: 5.1351 ± 0.0006 Å
• b: 7.8346 ± 0.0009 Å
• c: 15.6157 ± 0.0018 Å
• α: 86.217 ± 0.002°
• β: 81.321 ± 0.001°
• γ: 72.101 ± 0.002°
• Cell volume: 590.86 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes