Information card for entry 1504224

Structure parameters

• Formula: C15 H19 N O4 S
• Calculated formula: C15 H19 N O4 S
• SMILES: S1(=O)(=O)N(C(=O)c2occc2)[C@@H]2C[C@H]3CC[C@]2(C1)C3(C)C
• 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: 22.7128 ± 0.0017 Å
• b: 8.0293 ± 0.0005 Å
• c: 8.0067 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1460.16 ± 0.17 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: 0.1239
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No