Information card for entry 4132287

Structure parameters

• Formula: C30 H32 N2 O3 S
• Calculated formula: C30 H32 N2 O3 S
• SMILES: S(=O)(=O)(N1N=C(c2ccccc2)C[C@@]21CC(=C)[C@@H](CC2)COCc1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1N=C(c2ccccc2)C[C@]21CC(=C)[C@H](CC2)COCc1ccccc1)c1ccc(cc1)C
• 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: 23.4195 ± 0.0013 Å
• b: 6.1479 ± 0.0004 Å
• c: 21.5093 ± 0.0012 Å
• α: 90°
• β: 114.733 ± 0.003°
• γ: 90°
• Cell volume: 2812.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No