Information card for entry 1504230

Structure parameters

• Formula: C21 H23 N O4 S
• Calculated formula: C21 H23 N O4 S
• SMILES: S1(=O)(=O)N([C@H]2[C@@]3(C1)C([C@@H](C2)CC3)(C)C)C(=O)C1=C[C@@H]2O[C@@H]2c2ccccc12
• 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: 7.76 ± 0.0003 Å
• b: 8.8993 ± 0.0003 Å
• c: 27.238 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1881.02 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No