Information card for entry 4034175

Structure parameters

• Formula: C16 H13 Br N2 O5 S
• Calculated formula: C16 H13 Br N2 O5 S
• SMILES: Brc1ccc2OS(=O)(=O)N3C(N(OCc4ccccc4)C(=O)C3)c2c1
• Title of publication: Regio- and Diastereoselective Access to 4-Imidazolidinones via an Aza-Mannich Initiated Cyclization of Sulfamate-Derived Cyclic Imines with α-Halo Hydroxamates.
• Authors of publication: Zhou, Jing; Zhang, Hong; Chen, Xue-Lian; Qu, Ya-Li; Zhu, Qianqian; Feng, Chen-Guo; Chen, Ya-Jing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9179 - 9187
• a: 10.5457 ± 0.0003 Å
• b: 12.63 ± 0.0004 Å
• c: 12.6514 ± 0.0004 Å
• α: 90°
• β: 106.302 ± 0.001°
• γ: 90°
• Cell volume: 1617.32 ± 0.09 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: cukα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No