Information card for entry 2225909

Structure parameters

• Chemical name: Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
• Formula: C12 H16 O5
• Calculated formula: C12 H16 O5
• SMILES: Oc1c(O)ccc(c1)CC(O)C(=O)OC(C)C
• Title of publication: Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
• Authors of publication: Nan, Ye-Fei; Zhang, Qun-Zheng; Shen, Xu-Ji; Zhao, Xin-Feng; Zheng, Xiao-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1105
• a: 5.7691 ± 0.0013 Å
• b: 14.271 ± 0.003 Å
• c: 14.955 ± 0.003 Å
• α: 90°
• β: 96.36 ± 0.003°
• γ: 90°
• Cell volume: 1223.7 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes