Information card for entry 4508354

Structure parameters

• Formula: C20 H14 Cl N2
• Calculated formula: C20 H14 Cl N2
• SMILES: Clc1ccc(C2N3C=CC=CC3=NC=C2c2ccccc2)cc1
• Title of publication: Synthesis of Highly Substituted 4H-Pyrido[1,2-a]pyrimidines via a One-Pot Three-Component Condensation Reaction.
• Authors of publication: Yang, Kai; Xiang, Jinbao; Bao, Guochen; Dang, Qun; Bai, Xu
• Journal of publication: ACS combinatorial science
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 519 - 524
• a: 6.3864 ± 0.0013 Å
• b: 14.638 ± 0.003 Å
• c: 16.774 ± 0.003 Å
• α: 90°
• β: 97.37 ± 0.03°
• γ: 90°
• Cell volume: 1555.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1006
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No