Information card for entry 4132289

Structure parameters

• Formula: C23 H28 N2 O2 S
• Calculated formula: C23 H28 N2 O2 S
• SMILES: S(=O)(=O)(N1N=C(C[C@]1(C)[C@H](CC)C=C)c1ccc(cc1)C)c1ccc(C)cc1
• Title of publication: Asymmetric Aza-Wacker-Type Cyclization of N-Ts Hydrazine-Tethered Tetrasubstituted Olefins: Synthesis of Pyrazolines Bearing One Quaternary or Two Vicinal Stereocenters.
• Authors of publication: Kou, Xuezhen; Shao, Qihang; Ye, Chenghao; Yang, Guoqiang; Zhang, Wanbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 24
• Pages of publication: 7587 - 7597
• a: 34.1594 ± 0.0008 Å
• b: 8.4566 ± 0.0002 Å
• c: 15.1869 ± 0.0003 Å
• α: 90°
• β: 91.752 ± 0.001°
• γ: 90°
• Cell volume: 4385.03 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No