Information card for entry 4027389

Structure parameters

• Formula: C32 H39 N5 O9 S
• Calculated formula: C32 H39 N5 O9 S
• SMILES: N(C(=O)[C@@]1(C(=O)N([C@H]1[C@H]1COC(C)(C)O1)c1ccc(cc1)OC)OC(=O)CCc1cn(nn1)S(=O)(=O)c1ccc(cc1)C)C(C)(C)C
• Title of publication: Regio- and Diastereoselective Synthesis of β-Lactam-Triazole Hybrids via Passerini/CuAAC Sequence
• Authors of publication: Benito Alcaide; Pedro Almendros; Cristina Aragoncillo; Ricardo Callejo; M. Pilar Ruiz; M. Rosario Torres
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6917 - 6928
• a: 9.308 ± 0.0007 Å
• b: 12.27 ± 0.0009 Å
• c: 31.682 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3618.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1424
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No