Information card for entry 4022694

Structure parameters

• Formula: C19 H21 N O7 S
• Calculated formula: C19 H21 N O7 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N1[C@@H]2CC(=O)C[C@@H]([C@@]2(C=CC1=O)C(=O)OC)OC.S(=O)(=O)(c1ccc(cc1)C)N1[C@H]2CC(=O)C[C@H]([C@]2(C=CC1=O)C(=O)OC)OC
• Title of publication: Cross-Diels-Alder Reactions of 6-Oxo-1-Sulfonyl-1,6-Dihydropyridine-3-Carboxylates
• Authors of publication: Marie-Laure Teyssot; Anh-Tuan Lormier; Isabelle Chataigner; Serge R. Piettre
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2364 - 2373
• a: 7.2921 ± 0.0006 Å
• b: 10.466 ± 0.0009 Å
• c: 13.7176 ± 0.0012 Å
• α: 90.3 ± 0.02°
• β: 99.22 ± 0.02°
• γ: 107.86 ± 0.02°
• Cell volume: 981.92 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No