Information card for entry 4026186

Structure parameters

• Formula: C26 H23 Br N2 O5 S
• Calculated formula: C26 H23 Br N2 O5 S
• SMILES: Brc1c([C@@H]([C@@H](C(=O)C)CN2C(=O)c3ccccc3C2=O)NS(=O)(=O)c2ccc(C)cc2)cccc1.Brc1c([C@H]([C@H](C(=O)C)CN2C(=O)c3ccccc3C2=O)NS(=O)(=O)c2ccc(C)cc2)cccc1
• Title of publication: Organocatalytic Tandem Three-Component Reaction of Imine, Alkyl Vinyl Ketone, and Imide via aza-Baylis-Hillman Reaction
• Authors of publication: Siang-en Syu; Yu-Ting Lee; Yeong-Jiunn Jang; Wenwei Lin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2888 - 2891
• a: 10.1649 ± 0.0007 Å
• b: 11.569 ± 0.0008 Å
• c: 12.0038 ± 0.0008 Å
• α: 62.991 ± 0.001°
• β: 76.864 ± 0.002°
• γ: 84.433 ± 0.002°
• Cell volume: 1224.72 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No