Information card for entry 4132290

Structure parameters

• Formula: C24 H24 N2 O3 S
• Calculated formula: C24 H24 N2 O3 S
• SMILES: S(=O)(=O)(N1[C@@]([C@]2(OC2)C)(CC(=N1)c1cc2ccccc2cc1)C)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: 11.6237 ± 0.0003 Å
• b: 13.4549 ± 0.0004 Å
• c: 13.8736 ± 0.0004 Å
• α: 90°
• β: 104.221 ± 0.001°
• γ: 90°
• Cell volume: 2103.28 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No