Information card for entry 1504231

Structure parameters

• Formula: C26 H37 Cl N2 O4 S
• Calculated formula: C26 H37 Cl N2 O4 S
• SMILES: S1(=O)(=O)N([C@H]2[C@]3(C1)CC[C@H](C2)C3(C)C)C(=O)[C@]12[NH2+][C@H](c3c1cc(c(c3)C)C)C=C2.[Cl-].OC(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: 7.144 ± 0.0003 Å
• b: 11.902 ± 0.0002 Å
• c: 30.0352 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2553.83 ± 0.15 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• 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: 0.0703
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No