Information card for entry 2012205

Structure parameters

• Chemical name: 5-(ethylcarboxylate)-6-methoxy-2-pyrimidinamine
• Formula: C9 H12 N2 O3
• Calculated formula: C9 H12 N2 O3
• SMILES: n1c(N)ccc(C(=O)OCC)c1OC
• Title of publication: Ethyl 6-amino-2-methoxypyridine-3-carboxylate, interplay of molecular and supramolecular structure
• Authors of publication: Garcia, Celeste; Quesada, Antonio; Melguizo, Manuel; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Cannon, Debbie; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1103 - 1105
• a: 7.4906 ± 0.0002 Å
• b: 10.2409 ± 0.0002 Å
• c: 13.1449 ± 0.0003 Å
• α: 104.961 ± 0.0009°
• β: 90.7398 ± 0.0009°
• γ: 101.245 ± 0.0009°
• Cell volume: 953.34 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes