Information card for entry 7241586

Structure parameters

• Formula: C9 H8 O4
• Calculated formula: C9 H8 O4
• SMILES: OC(=O)/C=C/c1ccc(O)c(O)c1
• Title of publication: Crystal engineering construction of caffeic acid derivatives with potential applications in pharmaceuticals and degradable polymeric materials
• Authors of publication: Wang, Zhihan; Flores, Quinton; Guo, Hongye; Trevizo, Raquel; Zhang, Xiaochan; Wang, Shihan
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 45
• Pages of publication: 7847 - 7857
• a: 6.6967 ± 0.0002 Å
• b: 5.7405 ± 0.0002 Å
• c: 20.7844 ± 0.0007 Å
• α: 90°
• β: 94.953 ± 0.003°
• γ: 90°
• Cell volume: 796.02 ± 0.05 ų
• Cell temperature: 107 K
• Ambient diffraction temperature: 107 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No