Information card for entry 1503653

Structure parameters

• Formula: C26 H26 F2 N6 O5
• Calculated formula: C26 H26 F2 N6 O5
• SMILES: Fc1ccc([C@H]2Nc3nc([nH]c(=O)c3[C@H](C32C(=O)N(C(=O)N(C3=O)C)C)c2ccc(F)cc2)N)cc1.OCC.Fc1ccc([C@@H]2Nc3nc([nH]c(=O)c3[C@@H](C32C(=O)N(C(=O)N(C3=O)C)C)c2ccc(F)cc2)N)cc1.OCC
• Title of publication: Highly Diastereoselective Domino Synthesis of 6-Spirosubstituted Pyrido[2,3-d]pyrimidine Derivatives in Water
• Authors of publication: Jiang, Bo; Cao, Long-Ji; Tu, Shu-Jiang; Zheng, Wen-Rui; Yu, Hai-Zhu
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 612
• a: 9.2189 ± 0.0015 Å
• b: 12.5924 ± 0.0017 Å
• c: 14.1 ± 0.002 Å
• α: 64.634 ± 0.002°
• β: 81.467 ± 0.003°
• γ: 69.027 ± 0.002°
• Cell volume: 1381 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1526
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No