Information card for entry 4022438

Structure parameters

• Formula: C19 H31 N3 O6
• Calculated formula: C19 H31 N3 O6
• SMILES: O=C1NC(=C([C@H](N1)C[C@@H]1N(C(OC1)(C)C)C(=O)OC(C)(C)C)C(=O)OCC)C
• Title of publication: Model Studies toward the Synthesis of Dihydropyrimidinyl and Pyridyl α-Amino Acids via Three-Component Biginelli and Hantzsch Cyclocondensations
• Authors of publication: Alessandro Dondoni; Alessandro Massi; Erik Minghini; Simona Sabbatini; Valerio Bertolasi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 6172 - 6183
• a: 5.8209 ± 0.0002 Å
• b: 15.1688 ± 0.0004 Å
• c: 24.5767 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2170 ± 0.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No