Information card for entry 4132288

Structure parameters

• Formula: C24 H26 N2 O2 S
• Calculated formula: C24 H26 N2 O2 S
• SMILES: S(=O)(=O)(N/N=C(/c1cc2ccccc2cc1)CC(=C(C)C)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: 7.826 ± 0.001 Å
• b: 10.51 ± 0.002 Å
• c: 14.886 ± 0.004 Å
• α: 73.77 ± 0.019°
• β: 78.172 ± 0.015°
• γ: 69.098 ± 0.015°
• Cell volume: 1090.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No