Information card for entry 2225938

Structure parameters

• Chemical name: Ethyl 2-(6-amino-5-cyano-3,4-dimethyl-2<i>H</i>,4<i>H</i>- pyrano[2,3-<i>c</i>]pyrazol-4-yl)acetate
• Formula: C13 H16 N4 O3
• Calculated formula: C13 H16 N4 O3
• SMILES: c12c(C(C(=C(N)O2)C#N)(CC(=O)OCC)C)c(C)[nH]n1
• Title of publication: Ethyl 2-(6-amino-5-cyano-3,4-dimethyl-2<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazol-4-yl)acetate
• Authors of publication: Kannan, M.; Kumaravel, Kandhasamy; Vasuki, Gnanasambandam; Krishna, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1242
• a: 6.961 ± 0.005 Å
• b: 7.373 ± 0.005 Å
• c: 14.535 ± 0.005 Å
• α: 86.405 ± 0.005°
• β: 85.183 ± 0.005°
• γ: 65.726 ± 0.005°
• Cell volume: 677.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0452
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes