Information card for entry 2227723

Structure parameters

• Chemical name: Ethyl 3-{[(3-methylanilino)(1<i>H</i>-1,2,4-triazol-1-yl)methylidene]amino}- 1-benzofuran-2-carboxylate
• Formula: C21 H19 N5 O3
• Calculated formula: C21 H19 N5 O3
• SMILES: Cc1cc(ccc1)NC(=N\c1c(C(=O)OCC)oc2c1cccc2)/n1cncn1
• Title of publication: Ethyl 3-{[(3-methylanilino)(1<i>H</i>-1,2,4-triazol-1-yl)methylidene]amino}-1-benzofuran-2-carboxylate
• Authors of publication: Gao, Hai-Tao; Li, Li; Ma, Jun-Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2966
• a: 10.967 ± 0.001 Å
• b: 9.9606 ± 0.0009 Å
• c: 17.4807 ± 0.0015 Å
• α: 90°
• β: 91.439 ± 0.001°
• γ: 90°
• Cell volume: 1909 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes