Information card for entry 7123900

Structure parameters

• Formula: C17 H17 Br N4 O2 S
• Calculated formula: C17 H17 Br N4 O2 S
• SMILES: Brc1ccc(cc1)[C@H]1N(S(=O)(=O)c2ccc(C)cc2)[C@@H](N=N#N)CC1
• Title of publication: Stereoselective synthesis of 2,5-disubstituted pyrrolidines through gold-catalyzed anti-Markovnikov hydroamination-initiated tandem reactions
• Authors of publication: Ye, Long-Wu; Tan, Tong-De; Chen, Yang-Bo; Yang, Ming-Yang; Wang, Jia-Le; Su, Hao-Ze; Hong, Feng-Lin; Zhou, Jin-Mei
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.515 Å
• b: 13.74 Å
• c: 12.607 Å
• α: 90°
• β: 120.19°
• γ: 90°
• Cell volume: 1873.81 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1727
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No