Information card for entry 7156011

Structure parameters

• Formula: C22 H28 Br N O2 S
• Calculated formula: C22 H28 Br N O2 S
• SMILES: Brc1ccccc1[C@](C)(C=C)[C@@H](c1ccc(cc1)OC)NS(C(C)(C)C)=O
• Title of publication: Highly efficient asymmetric construction of novel indolines and tetrahydroquinoline derivatives via aza-Barbier/C-N coupling reaction.
• Authors of publication: Guo, Tao; Yuan, Bin-Hua; Liu, Wen-Jie
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 57 - 61
• a: 18.851 ± 0.005 Å
• b: 6.6457 ± 0.0019 Å
• c: 20.17 ± 0.006 Å
• α: 90°
• β: 114.181 ± 0.003°
• γ: 90°
• Cell volume: 2305.1 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0702
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No