Information card for entry 1553963

Structure parameters

• Formula: C23 H21 N O2 S
• Calculated formula: C23 H21 N O2 S
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H](Cc3ccccc3)C[C@@H]1c1c2cccc1)c1ccccc1
• Title of publication: Cobalt-catalyzed asymmetric reactions of heterobicyclic alkenes with in situ generated organozinc halides
• Authors of publication: Li, Yun; Chen, Jingchao; He, Zhenxiu; Qin, Hongyu; Zhou, Yongyun; Khan, Ruhima; Fan, Baomin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1108
• a: 8.0484 ± 0.0007 Å
• b: 10.6055 ± 0.0009 Å
• c: 21.9053 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1869.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0286
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No