Information card for entry 8102103

Structure parameters

• Formula: C11 H12 O5
• Calculated formula: C11 H12 O5
• SMILES: OC(=O)CCc1ccc(OCC(=O)O)cc1
• Title of publication: Crystal structure of 3-(4-(carboxymethoxy)phenyl)propanoic acid, C~11~H~12~O~5~
• Authors of publication: Tan, S.-S.; Wen, H.-L.; Liu, C.-B.; Peng, X.-P.; Li, X.-S.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 2
• Pages of publication: 137 - 138
• a: 5.2719 ± 0.0013 Å
• b: 7.2944 ± 0.0019 Å
• c: 7.5948 ± 0.0019 Å
• α: 79.286 ± 0.003°
• β: 70.251 ± 0.003°
• γ: 71.238 ± 0.003°
• Cell volume: 259.3 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No