Information card for entry 2227211

Structure parameters

• Chemical name: Ethyl 2-isopropylamino-6-methyl-8-oxo-3-phenyl-3<i>H</i>,8<i>H</i>- furo[2,3-<i>d</i>][1,2,4]triazolo[1,5-<i>a</i>]pyrimidine-7-carboxylate
• Formula: C20 H21 N5 O4
• Calculated formula: C20 H21 N5 O4
• SMILES: CCOC(=O)c1c(C)oc2c1c(=O)n1c(n2)n(c(n1)NC(C)C)c1ccccc1
• Title of publication: Ethyl 2-isopropylamino-6-methyl-8-oxo-3-phenyl-3<i>H</i>,8<i>H</i>-furo[2,3-<i>d</i>][1,2,4]triazolo[1,5-<i>a</i>]pyrimidine-7-carboxylate
• Authors of publication: Li, Qing; Wang, Xian-Yu; Qin, Cheng-Ming; Wang, Yan-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2384
• a: 19.981 ± 0.0011 Å
• b: 37.3673 ± 0.0019 Å
• c: 10.7181 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8002.5 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes