Information card for entry 4026190

Structure parameters

• Formula: C22 H23 Br N2 O5 S
• Calculated formula: C22 H23 Br N2 O5 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N[C@@H](c1ccc(cc1)Br)[C@@H](C(=O)C)CN1C(=O)CCC1=O.c1(ccc(C)cc1)S(=O)(=O)N[C@H](c1ccc(cc1)Br)[C@H](C(=O)C)CN1C(=O)CCC1=O
• 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: 8.8982 ± 0.0004 Å
• b: 10.2771 ± 0.0005 Å
• c: 13.5859 ± 0.0006 Å
• α: 80.865 ± 0.003°
• β: 72.579 ± 0.003°
• γ: 72.938 ± 0.002°
• Cell volume: 1129.81 ± 0.09 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: 0.0374
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No