Information card for entry 2217734

Structure parameters

• Chemical name: 2-Acetamido-3-(4-hydroxy-3-methoxyphenyl)acrylic acid
• Formula: C12 H13 N O5
• Calculated formula: C12 H13 N O5
• SMILES: N(C(=Cc1ccc(O)c(OC)c1)C(=O)O)C(=O)C
• Title of publication: 2-Acetamido-3-(4-hydroxy-3-methoxyphenyl)acrylic acid
• Authors of publication: Lan, Xiao-Bing; Nan, Ye-Fei; Chen, Lin; Wang, Shi-Xiang; Zheng, Xiao-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o566
• a: 12.7573 ± 0.0014 Å
• b: 12.7518 ± 0.0014 Å
• c: 14.729 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2396.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes