Information card for entry 2233943

Structure parameters

• Common name: Isopropyl gallate
• Chemical name: Isopropyl 3,4,5-trihydroxybenzoate
• Formula: C10 H12 O5
• Calculated formula: C10 H12 O5
• SMILES: Oc1cc(cc(O)c1O)C(=O)OC(C)C
• Title of publication: Isopropyl 3,4,5-trihydroxybenzoate
• Authors of publication: Lan, Wei; Shen, Xu-Ji; Xiao, Chao-Ni; Wang, Shi-Xiang; Zheng, Xiao-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o650
• a: 19.148 ± 0.006 Å
• b: 4.703 ± 0.0015 Å
• c: 11.571 ± 0.004 Å
• α: 90°
• β: 90.159 ± 0.005°
• γ: 90°
• Cell volume: 1042 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes