Information card for entry 2200548

Structure parameters

• Formula: C8 H8 O4
• Calculated formula: C8 H8 O4
• SMILES: OC(=O)Cc1cc(O)c(O)cc1
• Title of publication: 3,4-Dihydroxyphenylacetic acid
• Authors of publication: Okabe, Nobuo; Kyoyama, Hasuyo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o715 - o716
• a: 16.181 ± 0.002 Å
• b: 11.625 ± 0.002 Å
• c: 7.938 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1493.2 ± 0.6 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.2202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes