Information card for entry 2228697

Structure parameters

• Chemical name: 2-[4-(Carboxymethyl)phenoxy]acetic acid
• Formula: C10 H10 O5
• Calculated formula: C10 H10 O5
• SMILES: O=C(O)COc1ccc(cc1)CC(=O)O
• Title of publication: 2-[4-(Carboxymethyl)phenoxy]acetic acid
• Authors of publication: Fu, Jun-Dan; Wen, Yi-Hang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o167
• a: 5.464 ± 0.0002 Å
• b: 10.7798 ± 0.0005 Å
• c: 16.255 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 957.43 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0987
• 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