Information card for entry 1504233

Structure parameters

• Formula: C25 H32 N O4 S
• Calculated formula: C25 H32 N O4 S
• SMILES: S1(=O)(=O)N(C(=O)[C@@H]2C[C@]3(O[C@]2(C(C)C)c2ccccc32)C)[C@@H]2C[C@@H]3C([C@]2(CC3)C1)(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: 10.3654 ± 0.0005 Å
• b: 10.9898 ± 0.0005 Å
• c: 10.6563 ± 0.0005 Å
• α: 90°
• β: 104.714 ± 0.002°
• γ: 90°
• Cell volume: 1174.09 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0946
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No