Information card for entry 2218064

Structure parameters

• Chemical name: Ethyl 4-hydroxymethyl-2-methylpyridine-5-carboxylate
• Formula: C10 H13 N O3
• Calculated formula: C10 H13 N O3
• SMILES: n1cc(c(cc1C)CO)C(=O)OCC
• Title of publication: Ethyl 4-hydroxymethyl-2-methylpyridine-5-carboxylate
• Authors of publication: Boyd, Peter D. W.; Lena, Gersande; Spicer, Julie A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o883
• a: 4.4998 ± 0.0002 Å
• b: 15.4499 ± 0.0008 Å
• c: 14.2036 ± 0.0007 Å
• α: 90°
• β: 96.417 ± 0.001°
• γ: 90°
• Cell volume: 981.27 ± 0.08 ų
• Cell temperature: 87 ± 2 K
• Ambient diffraction temperature: 87 ± 2 K
• Number of distinct elements: 4
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes