Information card for entry 4031771

Structure parameters

• Formula: C19 H16 Br2 N2 O3 S
• Calculated formula: C19 H16 Br2 N2 O3 S
• SMILES: Brc1c2c(n3c1C(=O)N(S(=O)(=O)c1ccc(cc1)C)[C@@H](C3)CBr)cccc2
• 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: 8.912 ± 0.0008 Å
• b: 5.8904 ± 0.0006 Å
• c: 18.4113 ± 0.0016 Å
• α: 90°
• β: 102.422 ± 0.003°
• γ: 90°
• Cell volume: 943.88 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.024
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No