Information card for entry 7154100

Structure parameters

• Formula: C16 H18 Br N3 O5 S2
• Calculated formula: C16 H18 Br N3 O5 S2
• Title of publication: Organocatalytic enantioselective α-amination of 5-substituted rhodanines: an efficient approach to chiral N,S-acetals.
• Authors of publication: Zhang, Huanrui; Wang, Baomin; Cui, Longchen; Li, Ying; Qu, Jingping; Song, Yuming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 45
• Pages of publication: 9097 - 9100
• a: 18.898 ± 0.003 Å
• b: 8.9379 ± 0.0015 Å
• c: 13.094 ± 0.002 Å
• α: 90°
• β: 107.023 ± 0.011°
• γ: 90°
• Cell volume: 2114.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No