Information card for entry 2228173

Structure parameters

• Common name: 4-(acetic acid)-syringaldehyde
• Chemical name: 2-(4-Formyl-2,6-dimethoxyphenoxy)acetic acid
• Formula: C11 H12 O6
• Calculated formula: C11 H12 O6
• SMILES: COc1cc(C=O)cc(c1OCC(=O)O)OC
• Title of publication: 2-(4-Formyl-2,6-dimethoxyphenoxy)acetic acid
• Authors of publication: Collas, Alain; Vande Velde, Christophe M. L.; Blockhuys, Frank
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3003
• a: 9.35 ± 0.002 Å
• b: 7.416 ± 0.001 Å
• c: 17.374 ± 0.008 Å
• α: 90°
• β: 113.67 ± 0.03°
• γ: 90°
• Cell volume: 1103.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0756
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes