Information card for entry 1504228

Structure parameters

• Formula: C23 H29 N O4 S
• Calculated formula: C23 H29 N O4 S
• SMILES: S1(=O)(=O)N([C@H]2[C@]3(C1)CC[C@H](C2)C3(C)C)C(=O)[C@H]1C=C[C@H](c2c(OC)cccc12)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: 8.0984 ± 0.0002 Å
• b: 13.6158 ± 0.0003 Å
• c: 19.1081 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2106.98 ± 0.1 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: 0.0677
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No