Information card for entry 4106276

Structure parameters

• Formula: C17 H17 Br N2 O4 S
• Calculated formula: C17 H17 Br N2 O4 S
• SMILES: BrC[C@]1(N(S(=O)(=O)c2ccc(N(=O)=O)cc2)CCC1)c1ccccc1
• Title of publication: Enantioselective Bromoaminocyclization Using Amino-Thiocarbamate Catalysts
• Authors of publication: Ling Zhou; Jie Chen; Chong Kiat Tan; Ying-Yeung Yeung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 9164 - 9167
• a: 7.6979 ± 0.0009 Å
• b: 31.65 ± 0.004 Å
• c: 7.1103 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1732.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No