Information card for entry 4021451

Structure parameters

• Formula: C21 H13 Cl2 N3 O4
• Calculated formula: C21 H13 Cl2 N3 O4
• SMILES: ClC1=CC(N(c2c1c(=O)n(c1ccc(Cl)cc1)cn2)C=O)c1cc2OCOc2cc1
• Title of publication: Efficient Synthesis of Highly Functionalized Dihydropyrido[2,3-d]pyrimidines by a Double Annulation Strategy from α-Alkenoyl-α-carbamoyl Ketene-(S,S)-acetals
• Authors of publication: Lei Zhao; Fushun Liang; Xihe Bi; Shaoguang Sun; Qun Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1094 - 1098
• a: 15.6855 ± 0.0014 Å
• b: 8.4155 ± 0.0008 Å
• c: 14.3404 ± 0.0013 Å
• α: 90°
• β: 93.234 ± 0.002°
• γ: 90°
• Cell volume: 1889.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No