Information card for entry 4028855

Structure parameters

• Formula: C22 H24 N2 O8 S
• Calculated formula: C22 H24 N2 O8 S
• SMILES: S(=O)(=O)([C@@H]1[C@H]([C@H]1CCCC)[C@@H](OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C)c1ccccc1.S(=O)(=O)([C@H]1[C@@H]([C@@H]1CCCC)[C@H](OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C)c1ccccc1
• Title of publication: Regio- and Stereocontrol in the Michael-Initiated Ring-Closure Reactions of γ,δ-Epoxy-α,β-unsaturated Esters, Ketones, Sulfones, and Amides
• Authors of publication: Ramesh C. Dhakal; R. Karl Dieter
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12426 - 12439
• a: 10.6535 ± 0.0018 Å
• b: 12.7422 ± 0.0018 Å
• c: 19.093 ± 0.002 Å
• α: 73.751 ± 0.019°
• β: 75.66 ± 0.02°
• γ: 85.64 ± 0.02°
• Cell volume: 2410.7 ± 0.7 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.2753
• Residual factor for significantly intense reflections: 0.1516
• Weighted residual factors for significantly intense reflections: 0.3048
• Weighted residual factors for all reflections included in the refinement: 0.3953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.419
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No