Information card for entry 2212226

Structure parameters

• Chemical name: Ethyl 4-(4-methoxyphenyl)-2-methyl-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidine- 3-carboxylate
• Formula: C21 H21 N3 O3
• Calculated formula: C21 H21 N3 O3
• SMILES: N1c2n(C(C(=C1C)C(=O)OCC)c1ccc(OC)cc1)c1c(n2)cccc1
• Title of publication: Ethyl 4-(4-methoxyphenyl)-2-methyl-1,4-dihydrobenzo[4,5]imidazo[1,2-<i>a</i>]pyrimidine-3-carboxylate
• Authors of publication: Zi-Qiang Tang; Qing-Qing Shao; Dian-Xiang Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o450 - o452
• a: 6.3173 ± 0.0013 Å
• b: 10.97 ± 0.002 Å
• c: 13.956 ± 0.003 Å
• α: 73.277 ± 0.003°
• β: 80.566 ± 0.003°
• γ: 89.565 ± 0.003°
• Cell volume: 912.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes