Information card for entry 1545205

Structure parameters

• Formula: C26 H28 Br N O3 S2
• Calculated formula: C26 H28 Br N O3 S2
• SMILES: BrCCCCSC1=C(N(S(=O)(=O)c2ccc(cc2)C)[C@]2(C=CC(=O)C[C@@H]12)c1ccccc1)C.BrCCCCSC1=C(N(S(=O)(=O)c2ccc(cc2)C)[C@@]2(C=CC(=O)C[C@H]12)c1ccccc1)C
• Title of publication: [3 + 2]-Annulation of Prop-2-ynylsulfonium Salts: Access to Hydroindol-5-ones Containing a Methylthio Group.
• Authors of publication: Jia, Penghao; Zhang, Qinglong; Jin, Hongxing; Huang, You
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 412 - 415
• a: 9.5799 ± 0.0013 Å
• b: 10.7564 ± 0.0019 Å
• c: 13.2894 ± 0.0017 Å
• α: 81.768 ± 0.011°
• β: 69.424 ± 0.007°
• γ: 87.01 ± 0.011°
• Cell volume: 1268.8 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0349
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No