Information card for entry 2219566

Structure parameters

• Common name: ethyl vanillin
• Chemical name: 3-Ethoxy-4-hydroxybenzaldehyde
• Formula: C9 H10 O3
• Calculated formula: C9 H10 O3
• SMILES: O=Cc1cc(OCC)c(O)cc1
• Title of publication: 3-Ethoxy-4-hydroxybenzaldehyde
• Authors of publication: Li, Yong; Zhang, Xinxi; Zheng, Jun; Wang, Xiaoling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2008
• a: 13.7352 ± 0.0006 Å
• b: 14.414 ± 0.0006 Å
• c: 8.789 ± 0.0004 Å
• α: 90°
• β: 100.742 ± 0.003°
• γ: 90°
• Cell volume: 1709.55 ± 0.13 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0737
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes