Information card for entry 1504225

Structure parameters

• Formula: C21 H23 N O4 S
• Calculated formula: C21 H23 N O4 S
• SMILES: S1(=O)(=O)N(C(=O)[C@]23O[C@H](c4ccccc24)C=C3)[C@H]2[C@]3(C1)CC[C@H](C2)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: 7.8477 ± 0.0004 Å
• b: 11.5372 ± 0.0005 Å
• c: 10.5434 ± 0.0005 Å
• α: 90°
• β: 108.089 ± 0.003°
• γ: 90°
• Cell volume: 907.42 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No