Information card for entry 2220474

Structure parameters

• Chemical name: Ethyl 6-amino-5-cyano-4-isopropyl-2-methyl-4<i>H</i>-pyran-3-carboxylate
• Formula: C13 H18 N2 O3
• Calculated formula: C13 H18 N2 O3
• SMILES: O1C(=C(C(C(=C1C)C(=O)OCC)C(C)C)C#N)N
• Title of publication: Ethyl 6-amino-5-cyano-4-isopropyl-2-methyl-4<i>H</i>-pyran-3-carboxylate
• Authors of publication: Messaâd, Mehdi; Hamdi, Besma; Chabchoub, Fakher; Ben Salah, Abdelhamid; Salem, Mansour
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o39
• a: 8.0856 ± 0.0001 Å
• b: 9.3193 ± 0.0002 Å
• c: 10.4563 ± 0.0002 Å
• α: 65.652 ± 0.001°
• β: 69.679 ± 0.001°
• γ: 76.105 ± 0.001°
• Cell volume: 668.8 ± 0.02 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0671
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes