Information card for entry 4026189

Structure parameters

• Formula: C22 H23 N3 O7 S
• Calculated formula: C22 H23 N3 O7 S
• SMILES: S(=O)(=O)(N[C@@H](c1ccc(N(=O)=O)cc1)[C@@H](C(=O)C)CN1C(=O)CCC1=O)c1ccc(C)cc1.S(=O)(=O)(N[C@H](c1ccc(N(=O)=O)cc1)[C@H](C(=O)C)CN1C(=O)CCC1=O)c1ccc(C)cc1
• 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: 8.6303 ± 0.0002 Å
• b: 10.7438 ± 0.0003 Å
• c: 13.4034 ± 0.0004 Å
• α: 81.226 ± 0.001°
• β: 76.262 ± 0.001°
• γ: 70.854 ± 0.002°
• Cell volume: 1136.68 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No