Information card for entry 7245329

Structure parameters

• Formula: C17 H16 Br N O3 S
• Calculated formula: C17 H16 Br N O3 S
• SMILES: Brc1cc2c(N(S(=O)(=O)c3ccc(cc3)C)[C@H]3OCC[C@@H]23)cc1.Brc1cc2c(N(S(=O)(=O)c3ccc(cc3)C)[C@@H]3OCC[C@H]23)cc1
• Title of publication: Water enables the tunable electrochemical synthesis of heterocyclic 3a- or 5a-bromoindolines
• Authors of publication: Wu, Ying-Ai; Wang, Rui-An; Jiang, Shu-Yun; Jiang, Tai-Bai; Song, Jun-Rong; Shi, Jun; Wu, Wei; Pan, Wei-Dong; Ren, Hai
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 17
• Pages of publication: 6720 - 6726
• a: 8.2932 ± 0.001 Å
• b: 8.8298 ± 0.0011 Å
• c: 12.4718 ± 0.0014 Å
• α: 95.863 ± 0.01°
• β: 90.752 ± 0.01°
• γ: 116.824 ± 0.012°
• Cell volume: 808.94 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No