Information card for entry 4026244

Structure parameters

• Common name: 10149
• Formula: C15 H14 N2 O6 S
• Calculated formula: C15 H14 N2 O6 S
• SMILES: S(=O)(=O)(N1CC[C@]23O[C@H](C=C2)CC(=O)[C@@H]13)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N1CC[C@@]23O[C@@H](C=C2)CC(=O)[C@H]13)c1ccc(N(=O)=O)cc1
• Title of publication: Developing a Diastereoselective Intramolecular [4 + 3] Cycloaddition of Nitrogen-Stabilized Oxyallyl Cations Derived from N-Sulfonyl-Substituted Allenamides
• Authors of publication: Andrew G. Lohse; Richard P. Hsung; Mitchell D. Leider; Sunil K. Ghosh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3246 - 3257
• a: 19.4943 ± 0.0014 Å
• b: 7.1177 ± 0.0005 Å
• c: 10.3329 ± 0.0007 Å
• α: 90°
• β: 93.7 ± 0.001°
• γ: 90°
• Cell volume: 1430.75 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No