Information card for entry 1504226

Structure parameters

• Formula: C16 H21 N O4 S
• Calculated formula: C16 H21 N O4 S
• SMILES: S1(=O)(=O)N([C@@H]2C[C@H]3CC[C@]2(C1)C3(C)C)C(=O)c1occc1C
• Title of publication: Conformational effects in diastereoselective aryne Diels-Alder reactions: synthesis of benzo-fused [2.2.1] heterobicycles.
• Authors of publication: Webster, Robert; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 4688 - 4691
• a: 12.1704 ± 0.0003 Å
• b: 17.3626 ± 0.0003 Å
• c: 7.5061 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1586.11 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No