Information card for entry 4031772

Structure parameters

• Formula: C17 H16 Br N O3 S
• Calculated formula: C17 H16 Br N O3 S
• SMILES: BrCC1N(S(=O)(=O)c2ccc(cc2)C)C(=O)c2ccccc2C1
• Title of publication: An unexpected Bromolactamization of Olefinic Amides Using a Three-Component Co-catalyst System.
• Authors of publication: Cheng, Yi An; Yu, Wesley Zongrong; Yeung, Ying-Yeung
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 545 - 552
• a: 16.66 ± 0.009 Å
• b: 6.124 ± 0.004 Å
• c: 17.274 ± 0.01 Å
• α: 90°
• β: 106.504 ± 0.012°
• γ: 90°
• Cell volume: 1689.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No