Information card for entry 2217209

Structure parameters

• Chemical name: Ethyl 2-[1-(4-chlorophenyl)-2,5-dioxo-1,2,3,5- tetrahydroimidazo[1',2':1,2]pyrimidino[5,4-b][1]benzofuran-3-yl]acetate
• Formula: C22 H16 Cl N3 O5
• Calculated formula: C22 H16 Cl N3 O5
• SMILES: CCOC(=O)CC1C(=O)N(c2n1c(=O)c1oc3c(c1n2)cccc3)c1ccc(cc1)Cl
• Title of publication: Ethyl 2-[1-(4-chlorophenyl)-2,5-dioxo-1,2,3,5-tetrahydroimidazo[1',2':1,2]pyrimidino[5,4-<i>b</i>][1]benzofuran-3-yl]acetate
• Authors of publication: Yang-gen Hu; Zheng-rong Zhu; Yu-Lu Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o321 - o322
• a: 11.9711 ± 0.0011 Å
• b: 12.9079 ± 0.0012 Å
• c: 15.0957 ± 0.0014 Å
• α: 99.201 ± 0.002°
• β: 102.486 ± 0.002°
• γ: 110.085 ± 0.002°
• Cell volume: 2068 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes