Information card for entry 7153998

Structure parameters

• Formula: C17 H13 Br Cl2 N2 O2 S
• Calculated formula: C17 H13 Br Cl2 N2 O2 S
• SMILES: Brc1cc2c(cc1)N(C(=N\S(=O)(=O)c1ccccc1)\C2(Cl)Cl)CC=C
• Title of publication: AcOH-mediated dichloroimination of indoles using chloramine-B: a facile access to 2,3-functionalized indolines.
• Authors of publication: Liu, Xiaozu; Hu, Qinghong; Yuan, Zeli; Liu, Peijun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 38
• Pages of publication: 7494 - 7497
• a: 8.9358 ± 0.0018 Å
• b: 9.326 ± 0.002 Å
• c: 12.002 ± 0.003 Å
• α: 106.67 ± 0.003°
• β: 101.817 ± 0.004°
• γ: 93.1 ± 0.004°
• Cell volume: 931 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.226
• Weighted residual factors for all reflections included in the refinement: 0.2417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No