Information card for entry 7102235

Structure parameters

• Formula: C16 H24 Br N3 O3 S2
• Calculated formula: C16 H24 Br N3 O3 S2
• SMILES: [Br-].S(C[C@H]1[NH2+]CCC1)c1[nH+]ccn1C.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: Organocatalysts wrapped around by poly(ethylene glycol)s (PEGs): a unique host-guest system for asymmetric Michael addition reactions.
• Authors of publication: Xu, Dan Qian; Luo, Shu Ping; Wang, Yi Feng; Xia, Ai Bao; Yue, Hua Dong; Wang, Li Ping; Xu, Zhen Yuan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 42
• Pages of publication: 4393 - 4395
• a: 7.022 ± 0.007 Å
• b: 7.332 ± 0.008 Å
• c: 38.75 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1995 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No