Information card for entry 2231110

Structure parameters

• Chemical name: 3,4-Dihydroxyphenethyl acetate
• Formula: C10 H12 O4
• Calculated formula: C10 H12 O4
• SMILES: Oc1ccc(cc1O)CCOC(=O)C
• Title of publication: 3,4-Dihydroxyphenethyl acetate
• Authors of publication: Shen, Fei; Zhu, Jing; Wang, Lu-lu; Wang, Kai; Yang, Wen-ge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1996
• a: 11.088 ± 0.002 Å
• b: 7.71 ± 0.0015 Å
• c: 12.687 ± 0.003 Å
• α: 90°
• β: 114.5 ± 0.03°
• γ: 90°
• Cell volume: 986.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes